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ENAMINE-ZINC03482106

 MMsINC code: MMs01466657
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)Nc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C24H22N2O4/c1-14(27)16-7-5-8-17(13-16)25-23(28)15(2)30-24(29)22-18-9-3-4-11-20(18)26-21-12-6-10-19(21)22/h3-5,7-9,11,13,15H,6,10,12H2,1-2H3,(H,25,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.56465  SlogP: 4.11004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571737  Sterimol/B1: 2.05622  Sterimol/B2: 3.28497  Sterimol/B3: 4.37001
  Sterimol/B4: 9.20742  Sterimol/L: 17.4944 
 
 Surface and Volume Properties
  Accessible surface: 689.116  Positive charged surface: 399.477  Negative charged surface: 283.684  Volume: 383.375
  Hydrophobic surface: 546.95  Hydrophilic surface: 142.166
 
 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.