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ENAMINE-ZINC03456587

 MMsINC code: MMs01454361
Type: Neutral
Formula: C21H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC(OCC(=O)NC(C)C1C2CC(C1)CC2)=O
InChI:   InChI=1/C21H25N3O4/c1-13(17-9-14-6-7-15(17)8-14)23-19(25)11-28-20(26)10-24-12-22-18-5-3-2-4-16(18)21(24)27/h2-5,12-15,17H,6-11H2,1H3,(H,23,25)/t13-,14+,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -5.47724  SlogP: 2.2863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322527  Sterimol/B1: 2.1462  Sterimol/B2: 3.17858  Sterimol/B3: 3.96744
  Sterimol/B4: 6.96036  Sterimol/L: 21.1705 
 
 Surface and Volume Properties
  Accessible surface: 669.882  Positive charged surface: 449.382  Negative charged surface: 220.5  Volume: 365.375
  Hydrophobic surface: 503.448  Hydrophilic surface: 166.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.