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ENAMINE-ZINC05975162

 MMsINC code: MMs01649215
Type: Neutral
Formula: C26H30N2O2
SMILES:   O=C(NC(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c29-24(28-26-15-18-11-19(16-26)13-20(12-18)17-26)14-23(21-7-3-1-4-8-21)27-25(30)22-9-5-2-6-10-22/h1-10,18-20,23H,11-17H2,(H,27,30)(H,28,29)/t18-,19+,20-,23-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.17988  SlogP: 4.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107999  Sterimol/B1: 2.44207  Sterimol/B2: 3.37545  Sterimol/B3: 4.41825
  Sterimol/B4: 11.0556  Sterimol/L: 15.9241 
 
 Surface and Volume Properties
  Accessible surface: 688.298  Positive charged surface: 457.859  Negative charged surface: 230.439  Volume: 406.25
  Hydrophobic surface: 640.485  Hydrophilic surface: 47.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.