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PUBCHEM-ZINC06160059

 MMsINC code: MMs03571195
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NCCCCC)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C21H25N3O/c1-2-3-8-13-22-21(25)15-18(17-10-5-4-6-11-17)19-16-23-20-12-7-9-14-24(19)20/h4-7,9-12,14,16,18H,2-3,8,13,15H2,1H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.06004  SlogP: 4.209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760649  Sterimol/B1: 3.61185  Sterimol/B2: 3.83774  Sterimol/B3: 4.55459
  Sterimol/B4: 7.05329  Sterimol/L: 19.6835 
 
 Surface and Volume Properties
  Accessible surface: 639.77  Positive charged surface: 427.379  Negative charged surface: 212.391  Volume: 350.25
  Hydrophobic surface: 562.817  Hydrophilic surface: 76.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.