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ENAMINE-ZINC03335825

 MMsINC code: MMs01379696
Type: Neutral
Formula: C24H22N2O3
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1)C(=O)N
InChI:   InChI=1/C24H22N2O3/c25-23(27)22(14-16-8-2-1-3-9-16)26-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H2,25,27)(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -6.20057  SlogP: 3.62167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117906  Sterimol/B1: 2.65822  Sterimol/B2: 3.10989  Sterimol/B3: 6.0278
  Sterimol/B4: 8.18594  Sterimol/L: 16.1949 
 
 Surface and Volume Properties
  Accessible surface: 675.919  Positive charged surface: 376.999  Negative charged surface: 289.391  Volume: 376.375
  Hydrophobic surface: 546.859  Hydrophilic surface: 129.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.