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ASINEX-ZINC04733216

 MMsINC code: MMs00367540
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C24H26N4O/c29-23(17-27-13-15-28(16-14-27)18-7-2-1-3-8-18)26-24-19-9-4-5-11-21(19)25-22-12-6-10-20(22)24/h1-5,7-9,11H,6,10,12-17H2,(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -4.51758  SlogP: 3.48414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08058  Sterimol/B1: 2.53487  Sterimol/B2: 5.79913  Sterimol/B3: 5.90188
  Sterimol/B4: 6.00011  Sterimol/L: 18.1236 
 
 Surface and Volume Properties
  Accessible surface: 671.036  Positive charged surface: 461.736  Negative charged surface: 205.5  Volume: 384.875
  Hydrophobic surface: 607.646  Hydrophilic surface: 63.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00367541
ASINEX-ZINC04733216