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IBS-ZINC02119312

 MMsINC code: MMs01789769
Type: Neutral
Formula: C25H32N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCCc2c3c([nH]c2)cccc3)C1=O
InChI:   InChI=1/C25H32N2O2/c1-16-6-5-10-25(2)13-23-19(12-21(16)25)20(24(28)29-23)15-26-11-9-17-14-27-22-8-4-3-7-18(17)22/h3-4,7-8,14,19-21,23,26-27H,1,5-6,9-13,15H2,2H3/t19-,20-,21-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.27435  SlogP: 4.61417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665544  Sterimol/B1: 2.49533  Sterimol/B2: 4.44195  Sterimol/B3: 5.33733
  Sterimol/B4: 5.6573  Sterimol/L: 18.7263 
 
 Surface and Volume Properties
  Accessible surface: 670.654  Positive charged surface: 443.938  Negative charged surface: 221.728  Volume: 400.875
  Hydrophobic surface: 507.17  Hydrophilic surface: 163.484
 
 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


MMs01789770
IBS-ZINC02119312