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CHEMDIV-ZINC04572062

 MMsINC code: MMs00938158
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C25H30N4O/c1-4-28-10-12-29(13-11-28)24-15-19(3)22-17-21(8-9-23(22)27-24)26-25(30)16-20-7-5-6-18(2)14-20/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.56533  SlogP: 4.17471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422346  Sterimol/B1: 3.25596  Sterimol/B2: 3.69514  Sterimol/B3: 5.04627
  Sterimol/B4: 7.03422  Sterimol/L: 21.2471 
 
 Surface and Volume Properties
  Accessible surface: 732.995  Positive charged surface: 523.852  Negative charged surface: 204.843  Volume: 412
  Hydrophobic surface: 644.49  Hydrophilic surface: 88.505
 
 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


MMs00938159
CHEMDIV-ZINC04572062