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ENAMINE-ZINC03277493

MMsINC code: MMs01346015

Type: Neutral
Formula: C20H21N3O2
SMILES:   O(CC(=O)NC(CCc1ccccc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C20H21N3O2/c1-15(11-12-16-7-3-2-4-8-16)23-19(24)13-25-20-17-9-5-6-10-18(17)21-14-22-20/h2-10,14-15H,11-13H2,1H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.02698  SlogP: 3.14607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514477  Sterimol/B1: 2.24908  Sterimol/B2: 2.45726  Sterimol/B3: 5.08297
  Sterimol/B4: 7.81829  Sterimol/L: 19.7518 
 
 Surface and Volume Properties
  Accessible surface: 640.119  Positive charged surface: 405.575  Negative charged surface: 228.578  Volume: 334.5
  Hydrophobic surface: 508.503  Hydrophilic surface: 131.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.