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COMGENEX-ZINC06688757

 MMsINC code: MMs01183769
Type: Neutral
Formula: C24H23N4O3+
SMILES:   O1c2c(OCC1CN(C(=O)c1c3ncccc3ccc1)Cc1[nH+]ccn1C)cccc2
InChI:   InChI=1/C24H22N4O3/c1-27-13-12-25-22(27)15-28(14-18-16-30-20-9-2-3-10-21(20)31-18)24(29)19-8-4-6-17-7-5-11-26-23(17)19/h2-13,18H,14-16H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.473 g/mol  logS: -4.13106  SlogP: 3.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235292  Sterimol/B1: 2.17247  Sterimol/B2: 3.65854  Sterimol/B3: 6.26779
  Sterimol/B4: 7.72855  Sterimol/L: 16.2129 
 
 Surface and Volume Properties
  Accessible surface: 623.867  Positive charged surface: 440.764  Negative charged surface: 178.089  Volume: 397.5
  Hydrophobic surface: 524.065  Hydrophilic surface: 99.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01183770
COMGENEX-ZINC06688757