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CHEMDIV-ZINC06720697

 MMsINC code: MMs01000031
Type: Neutral
Formula: C24H28N6O
SMILES:   O=C(N1CCN(CC1)C)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C24H28N6O/c1-27-10-12-30(13-11-27)24(31)21-18-26-23(20-7-3-2-6-19(20)21)29-16-14-28(15-17-29)22-8-4-5-9-25-22/h2-9,18H,10-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.529 g/mol  logS: -3.25387  SlogP: 2.344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613529  Sterimol/B1: 2.47522  Sterimol/B2: 2.548  Sterimol/B3: 5.01797
  Sterimol/B4: 8.48547  Sterimol/L: 20.562 
 
 Surface and Volume Properties
  Accessible surface: 709.111  Positive charged surface: 551.326  Negative charged surface: 148.686  Volume: 411.625
  Hydrophobic surface: 645.094  Hydrophilic surface: 64.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01000032
CHEMDIV-ZINC06720697