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CHEMDIV-ZINC07000364

 MMsINC code: MMs01069247
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(Nc1ccccc1C)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-8-9-20(14-18(16)3)28-23(19-10-12-25-13-11-19)21(15-26-28)24(29)27-22-7-5-4-6-17(22)2/h4-9,14-15,19,25H,10-13H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -4.99892  SlogP: 4.51686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507454  Sterimol/B1: 2.09956  Sterimol/B2: 3.79613  Sterimol/B3: 3.86404
  Sterimol/B4: 8.67308  Sterimol/L: 18.5519 
 
 Surface and Volume Properties
  Accessible surface: 671.146  Positive charged surface: 444.708  Negative charged surface: 226.438  Volume: 390.75
  Hydrophobic surface: 623.565  Hydrophilic surface: 47.581
 
 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


MMs01069248
CHEMDIV-ZINC07000364