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PUBCHEM-ZINC00758022

 MMsINC code: MMs02737828
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C25H30N4O/c1-3-22-19(2)25(21-11-7-8-12-23(21)26-22)27-24(30)18-29-15-13-28(14-16-29)17-20-9-5-4-6-10-20/h4-12H,3,13-18H2,1-2H3,(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.56366  SlogP: 4.12829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970325  Sterimol/B1: 2.46964  Sterimol/B2: 3.29943  Sterimol/B3: 5.4563
  Sterimol/B4: 8.58425  Sterimol/L: 18.6534 
 
 Surface and Volume Properties
  Accessible surface: 722.159  Positive charged surface: 495.338  Negative charged surface: 222.459  Volume: 415.625
  Hydrophobic surface: 650.257  Hydrophilic surface: 71.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02737829
PUBCHEM-ZINC00758022