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CHEMDIV-ZINC04572058

 MMsINC code: MMs00938154
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H30N4O/c1-4-28-11-13-29(14-12-28)24-15-19(3)22-17-21(9-10-23(22)27-24)26-25(30)16-20-7-5-18(2)6-8-20/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.006 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: 0.0400945  Sterimol/B1: 2.67265  Sterimol/B2: 3.40857  Sterimol/B3: 5.56067
  Sterimol/B4: 7.37862  Sterimol/L: 22.0239 
 
 Surface and Volume Properties
  Accessible surface: 737.173  Positive charged surface: 525.253  Negative charged surface: 206.758  Volume: 414.25
  Hydrophobic surface: 647.995  Hydrophilic surface: 89.178
 
 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


MMs00938155
CHEMDIV-ZINC04572058