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ENAMINE-ZINC03574260

 MMsINC code: MMs01515206
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NNC=1c2c(CCC=1)c(cc(c2)C)C)c1ccc(N)cc1
InChI:   InChI=1/C19H21N3O/c1-12-10-13(2)16-4-3-5-18(17(16)11-12)21-22-19(23)14-6-8-15(20)9-7-14/h5-11,21H,3-4,20H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.61553  SlogP: 3.10731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127045  Sterimol/B1: 1.97734  Sterimol/B2: 2.74038  Sterimol/B3: 3.19921
  Sterimol/B4: 8.35831  Sterimol/L: 17.8838 
 
 Surface and Volume Properties
  Accessible surface: 576.555  Positive charged surface: 361.086  Negative charged surface: 215.469  Volume: 310.875
  Hydrophobic surface: 448.621  Hydrophilic surface: 127.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.