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ENAMINE-ZINC03451133

 MMsINC code: MMs01450686
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)C(C(=O)NC1CCCC1)C
InChI:   InChI=1/C23H28N2O3/c1-14-11-12-20-18(13-14)21(17-9-5-6-10-19(17)25-20)23(27)28-15(2)22(26)24-16-7-3-4-8-16/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,24,26)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.41488  SlogP: 3.96364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475446  Sterimol/B1: 2.41757  Sterimol/B2: 3.17205  Sterimol/B3: 4.06842
  Sterimol/B4: 10.8571  Sterimol/L: 17.0995 
 
 Surface and Volume Properties
  Accessible surface: 670.235  Positive charged surface: 446.859  Negative charged surface: 218.479  Volume: 380
  Hydrophobic surface: 559.901  Hydrophilic surface: 110.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.