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CHEMBRIDGE-ZINC02872753

MMsINC code: MMs00730684

Type: Neutral
Formula: C18H21N3O2
SMILES:   o1nc(cc1C)C(=O)N1CCN(CC1)C\C=C/c1ccccc1
InChI:   InChI=1/C18H21N3O2/c1-15-14-17(19-23-15)18(22)21-12-10-20(11-13-21)9-5-8-16-6-3-2-4-7-16/h2-8,14H,9-13H2,1H3/b8-5-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -2.85813  SlogP: 2.45422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046895  Sterimol/B1: 3.14255  Sterimol/B2: 3.46613  Sterimol/B3: 3.60879
  Sterimol/B4: 6.63797  Sterimol/L: 17.3446 
 
 Surface and Volume Properties
  Accessible surface: 581.268  Positive charged surface: 367.258  Negative charged surface: 214.01  Volume: 308.125
  Hydrophobic surface: 511.672  Hydrophilic surface: 69.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00730685
CHEMBRIDGE-ZINC02872753