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ENAMINE-ZINC03358270

 MMsINC code: MMs01394251
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C23H26N2O3/c1-15-11-16(2)23(17(3)12-15)25-21(26)14-28-22(27)10-6-7-18-13-24-20-9-5-4-8-19(18)20/h4-5,8-9,11-13,24H,6-7,10,14H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.99296  SlogP: 4.59773  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330525  Sterimol/B1: 3.03591  Sterimol/B2: 4.11131  Sterimol/B3: 4.33783
  Sterimol/B4: 5.19569  Sterimol/L: 22.3281 
 
 Surface and Volume Properties
  Accessible surface: 708.422  Positive charged surface: 450.144  Negative charged surface: 253.608  Volume: 381.75
  Hydrophobic surface: 589.745  Hydrophilic surface: 118.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.