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ASINEX-ZINC01359129

 MMsINC code: MMs00245408
Type: Neutral
Formula: C27H32N2O2
SMILES:   O=C1Nc2cc(ccc2C=C1CN(C(=O)C1CCCCC1)CCc1cc(ccc1)C)C
InChI:   InChI=1/C27H32N2O2/c1-19-7-6-8-21(15-19)13-14-29(27(31)22-9-4-3-5-10-22)18-24-17-23-12-11-20(2)16-25(23)28-26(24)30/h6-8,11-12,15-17,22H,3-5,9-10,13-14,18H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.92309  SlogP: 5.29051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766818  Sterimol/B1: 2.77045  Sterimol/B2: 5.06734  Sterimol/B3: 5.42207
  Sterimol/B4: 8.40264  Sterimol/L: 18.7933 
 
 Surface and Volume Properties
  Accessible surface: 701.062  Positive charged surface: 461.668  Negative charged surface: 239.394  Volume: 428.75
  Hydrophobic surface: 628.798  Hydrophilic surface: 72.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.