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COMGENEX-ZINC04381570

 MMsINC code: MMs01135554
Type: Neutral
Formula: C24H32N4O3+2
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1cc(OC)ccc1)c1n2c([nH+]c1)C=C(C=C2
)C
InChI:   InChI=1/C24H30N4O3/c1-18-6-8-28-22(17-26-23(28)14-18)21(19-4-3-5-20(15-19)30-2)16-24(29)25-7-9-27-10-12-31-13-11-27/h3-6,8,14-15,17,21H,7,9-13,16H2,1-2H3,(H,25,29)/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -3.02199  SlogP: 0.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111477  Sterimol/B1: 2.1201  Sterimol/B2: 2.51841  Sterimol/B3: 6.41146
  Sterimol/B4: 10.0033  Sterimol/L: 19.7605 
 
 Surface and Volume Properties
  Accessible surface: 760.121  Positive charged surface: 612.268  Negative charged surface: 147.852  Volume: 431.5
  Hydrophobic surface: 606.736  Hydrophilic surface: 153.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01135556
COMGENEX-ZINC04381570


MMs01135555
COMGENEX-ZINC04381570