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ENAMINE-ZINC03459336

 MMsINC code: MMs01456164
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC1(CC)C
InChI:   InChI=1/C21H23N3O3/c1-3-21(2)19(26)24(20(27)23-21)14-17(25)22-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,3,14H2,1-2H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.59905  SlogP: 2.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109529  Sterimol/B1: 2.49979  Sterimol/B2: 5.34588  Sterimol/B3: 5.59769
  Sterimol/B4: 5.86443  Sterimol/L: 16.7754 
 
 Surface and Volume Properties
  Accessible surface: 641.827  Positive charged surface: 370.664  Negative charged surface: 271.163  Volume: 358.75
  Hydrophobic surface: 485.567  Hydrophilic surface: 156.26
 
 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.