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CHEMDIV-ZINC06901336

 MMsINC code: MMs01059238
Type: Neutral
Formula: C28H32N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCC=1CCCCC=1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C28H32N2O2/c1-3-21-10-12-23(13-11-21)19-30-26-17-20(2)9-14-24(26)25(27(30)28(31)32)18-29-16-15-22-7-5-4-6-8-22/h3,7,9-14,17,29H,1,4-6,8,15-16,18-19H2,2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.73747  SlogP: 6.85212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487374  Sterimol/B1: 2.40219  Sterimol/B2: 3.94493  Sterimol/B3: 4.30772
  Sterimol/B4: 10.3283  Sterimol/L: 21.3741 
 
 Surface and Volume Properties
  Accessible surface: 760.452  Positive charged surface: 495.137  Negative charged surface: 261.389  Volume: 449.5
  Hydrophobic surface: 613.711  Hydrophilic surface: 146.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.