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CHEMDIV-ZINC04912248

 MMsINC code: MMs00965261
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(N(Cc1c2c(n(c1)C)cccc2)C1CCCCC1)Nc1ccccc1
InChI:   InChI=1/C23H27N3O/c1-25-16-18(21-14-8-9-15-22(21)25)17-26(20-12-6-3-7-13-20)23(27)24-19-10-4-2-5-11-19/h2,4-5,8-11,14-16,20H,3,6-7,12-13,17H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -4.74515  SlogP: 6.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163188  Sterimol/B1: 3.00798  Sterimol/B2: 4.54114  Sterimol/B3: 5.07521
  Sterimol/B4: 8.96843  Sterimol/L: 14.9033 
 
 Surface and Volume Properties
  Accessible surface: 624.37  Positive charged surface: 429.393  Negative charged surface: 191.698  Volume: 372.375
  Hydrophobic surface: 593.85  Hydrophilic surface: 30.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.