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COMGENEX-ZINC06704839

 MMsINC code: MMs01189118
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C(NCCc1ncccc1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H22N4O3/c29-24(26-13-11-18-7-3-4-12-25-18)15-21(17-6-5-8-19(14-17)28(30)31)22-16-27-23-10-2-1-9-20(22)23/h1-10,12,14,16,21,27H,11,13,15H2,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.92114  SlogP: 4.35197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113778  Sterimol/B1: 2.30839  Sterimol/B2: 2.8319  Sterimol/B3: 6.11138
  Sterimol/B4: 9.60177  Sterimol/L: 19.3004 
 
 Surface and Volume Properties
  Accessible surface: 715.742  Positive charged surface: 404.213  Negative charged surface: 306.814  Volume: 395.375
  Hydrophobic surface: 551.085  Hydrophilic surface: 164.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.