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CHEMDIV-ZINC06943148

 MMsINC code: MMs01066902
Type: Neutral
Formula: C18H23N3O
SMILES:   O=C(N1CC(CCC1)C)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H23N3O/c1-12-5-4-8-21(11-12)18(22)17-10-16(19-20-17)15-7-6-13(2)14(3)9-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -4.31292  SlogP: 3.56564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294018  Sterimol/B1: 2.86918  Sterimol/B2: 3.30024  Sterimol/B3: 3.7069
  Sterimol/B4: 4.78464  Sterimol/L: 18.024 
 
 Surface and Volume Properties
  Accessible surface: 568.108  Positive charged surface: 371.63  Negative charged surface: 196.478  Volume: 306.375
  Hydrophobic surface: 464.964  Hydrophilic surface: 103.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.