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COMGENEX-ZINC04382170

 MMsINC code: MMs01135728
Type: Neutral
Formula: C24H30N4O3+2
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CC[NH+](CC1)CC)c1n2c([nH+]c1)C=C(C=
C2)C
InChI:   InChI=1/C24H28N4O3/c1-3-26-8-10-27(11-9-26)24(29)14-19(18-4-5-21-22(13-18)31-16-30-21)20-15-25-23-12-17(2)6-7-28(20)23/h4-7,12-13,15,19H,3,8-11,14,16H2,1-2H3/p+2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -3.00529  SlogP: 1.1875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937783  Sterimol/B1: 3.33603  Sterimol/B2: 3.8164  Sterimol/B3: 4.86019
  Sterimol/B4: 9.00247  Sterimol/L: 19.7652 
 
 Surface and Volume Properties
  Accessible surface: 729.576  Positive charged surface: 565.645  Negative charged surface: 163.931  Volume: 423.875
  Hydrophobic surface: 536.886  Hydrophilic surface: 192.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01135729
COMGENEX-ZINC04382170


MMs01135730
COMGENEX-ZINC04382170