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ENAMINE-ZINC03457515

 MMsINC code: MMs01454950
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N(CC(=O)Nc1ccccc1CC)C
InChI:   InChI=1/C24H27N3O4/c1-3-17-8-4-6-10-20(17)26-22(28)15-27(2)23(29)16-31-24(30)13-12-18-14-25-21-11-7-5-9-19(18)21/h4-11,14,25H,3,12-13,15-16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.7386  SlogP: 3.30314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057709  Sterimol/B1: 2.53781  Sterimol/B2: 5.3183  Sterimol/B3: 6.16617
  Sterimol/B4: 6.80316  Sterimol/L: 21.0684 
 
 Surface and Volume Properties
  Accessible surface: 758.354  Positive charged surface: 489.846  Negative charged surface: 264.062  Volume: 414.75
  Hydrophobic surface: 591.425  Hydrophilic surface: 166.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.