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ENAMINE-ZINC03543833

 MMsINC code: MMs01499572
Type: Neutral
Formula: C20H25N3O4
SMILES:   O=C1N(C2CCCC2)C(=O)N(CC(=O)NC(CCc2ccccc2)C)C1=O
InChI:   InChI=1/C20H25N3O4/c1-14(11-12-15-7-3-2-4-8-15)21-17(24)13-22-18(25)19(26)23(20(22)27)16-9-5-6-10-16/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.80265  SlogP: 1.85727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593962  Sterimol/B1: 1.969  Sterimol/B2: 3.17921  Sterimol/B3: 4.49518
  Sterimol/B4: 7.17266  Sterimol/L: 19.8303 
 
 Surface and Volume Properties
  Accessible surface: 661.11  Positive charged surface: 415.136  Negative charged surface: 245.974  Volume: 358.25
  Hydrophobic surface: 504.55  Hydrophilic surface: 156.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.