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PUBCHEM-ZINC03820327

 MMsINC code: MMs03077222
Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(Nc1n[nH]c(c1)C1CC1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.65641  SlogP: 3.62147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760375  Sterimol/B1: 2.52805  Sterimol/B2: 4.17294  Sterimol/B3: 4.18702
  Sterimol/B4: 6.52968  Sterimol/L: 16.3268 
 
 Surface and Volume Properties
  Accessible surface: 565.694  Positive charged surface: 328.82  Negative charged surface: 225.803  Volume: 289.875
  Hydrophobic surface: 414.98  Hydrophilic surface: 150.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.