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ENAMINE-ZINC03600657

 MMsINC code: MMs01521048
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2C)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C21H21N3O3/c1-14-7-2-5-11-17(14)22-18(25)13-24-19(26)21(23-20(24)27)12-6-9-15-8-3-4-10-16(15)21/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.86015  SlogP: 3.02859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497781  Sterimol/B1: 2.47685  Sterimol/B2: 3.08549  Sterimol/B3: 5.53475
  Sterimol/B4: 6.89811  Sterimol/L: 17.325 
 
 Surface and Volume Properties
  Accessible surface: 606.706  Positive charged surface: 361.804  Negative charged surface: 244.903  Volume: 343.875
  Hydrophobic surface: 495.55  Hydrophilic surface: 111.156
 
 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.