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ENAMINE-ZINC03276341

 MMsINC code: MMs01345393
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C26H26N2O3/c1-17-12-13-22-20(15-17)25(19-9-3-4-10-21(19)27-22)26(30)31-16-24(29)28-14-6-8-18-7-2-5-11-23(18)28/h2-5,7,9-11,17H,6,8,12-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.23526  SlogP: 4.49571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10858  Sterimol/B1: 2.24781  Sterimol/B2: 4.52942  Sterimol/B3: 5.4596
  Sterimol/B4: 11.1444  Sterimol/L: 17.2756 
 
 Surface and Volume Properties
  Accessible surface: 697.974  Positive charged surface: 448.02  Negative charged surface: 244.823  Volume: 401.375
  Hydrophobic surface: 606.556  Hydrophilic surface: 91.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.