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ENAMINE-ZINC03537456

 MMsINC code: MMs01496885
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)NC(CCc3ccccc3)C)C2=O)c2c1cccc2
InChI:   InChI=1/C23H25N3O4/c1-16(11-12-17-7-3-2-4-8-17)24-20(27)15-26-21(28)23(25-22(26)29)13-14-30-19-10-6-5-9-18(19)23/h2-10,16H,11-15H2,1H3,(H,24,27)(H,25,29)/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.7343  SlogP: 2.66517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616626  Sterimol/B1: 2.37462  Sterimol/B2: 3.48479  Sterimol/B3: 6.15503
  Sterimol/B4: 6.41752  Sterimol/L: 19.6984 
 
 Surface and Volume Properties
  Accessible surface: 691.134  Positive charged surface: 434.533  Negative charged surface: 256.602  Volume: 389.125
  Hydrophobic surface: 550.121  Hydrophilic surface: 141.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.