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ENAMINE-ZINC02642938

 MMsINC code: MMs01270054
Type: Neutral
Formula: C26H27NO3
SMILES:   O(C(=O)c1c2c(cc3c1cccc3)cccc2)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C26H27NO3/c1-18(25(28)27-16-15-19-9-3-2-4-10-19)30-26(29)24-22-13-7-5-11-20(22)17-21-12-6-8-14-23(21)24/h5-9,11-14,17-18H,2-4,10,15-16H2,1H3,(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -7.9895  SlogP: 5.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425894  Sterimol/B1: 2.95144  Sterimol/B2: 3.07308  Sterimol/B3: 4.90007
  Sterimol/B4: 9.29879  Sterimol/L: 19.8807 
 
 Surface and Volume Properties
  Accessible surface: 726.375  Positive charged surface: 430.145  Negative charged surface: 271.52  Volume: 405.375
  Hydrophobic surface: 627.873  Hydrophilic surface: 98.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.