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PUBCHEM-ZINC05137927

 MMsINC code: MMs03209945
Type: Neutral
Formula: C27H31NO2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(N)cc1)C#CC
InChI:   InChI=1/C27H31NO2/c1-3-13-27(30)14-12-24-22-10-6-18-15-20(29)9-11-21(18)25(22)23(16-26(24,27)2)17-4-7-19(28)8-5-17/h4-5,7-8,15,22-24,30H,6,9-12,14,16,28H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.84653  SlogP: 4.92271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.39955  Sterimol/B1: 2.36576  Sterimol/B2: 2.46824  Sterimol/B3: 7.11695
  Sterimol/B4: 10.898  Sterimol/L: 14.2564 
 
 Surface and Volume Properties
  Accessible surface: 644.428  Positive charged surface: 433.496  Negative charged surface: 210.932  Volume: 402.75
  Hydrophobic surface: 479.21  Hydrophilic surface: 165.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.