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CHEMDIV-ZINC06899679

 MMsINC code: MMs01058269
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCN(CC1)c1ccc(cc1C)C)c1[nH]nc(c1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H28N4O/c1-16-5-7-20(18(3)13-16)21-15-22(26-25-21)24(29)28-11-9-27(10-12-28)23-8-6-17(2)14-19(23)4/h5-8,13-15H,9-12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.86198  SlogP: 4.27278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724669  Sterimol/B1: 3.4035  Sterimol/B2: 3.56685  Sterimol/B3: 5.16293
  Sterimol/B4: 6.37493  Sterimol/L: 21.1688 
 
 Surface and Volume Properties
  Accessible surface: 697.048  Positive charged surface: 452.964  Negative charged surface: 244.084  Volume: 396
  Hydrophobic surface: 615.686  Hydrophilic surface: 81.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.