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ASINEX-ZINC02707312

 MMsINC code: MMs00276670
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(N\C(=C\C=C\c1ccccc1)\C(=O)NCCCN(C)C)c1ccccc1
InChI:   InChI=1/C23H27N3O2/c1-26(2)18-10-17-24-23(28)21(16-9-13-19-11-5-3-6-12-19)25-22(27)20-14-7-4-8-15-20/h3-9,11-16H,10,17-18H2,1-2H3,(H,24,28)(H,25,27)/b13-9+,21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.96178  SlogP: 3.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315351  Sterimol/B1: 3.09275  Sterimol/B2: 3.95471  Sterimol/B3: 4.16662
  Sterimol/B4: 8.42367  Sterimol/L: 20.5642 
 
 Surface and Volume Properties
  Accessible surface: 719.873  Positive charged surface: 468.529  Negative charged surface: 251.344  Volume: 392.5
  Hydrophobic surface: 652.53  Hydrophilic surface: 67.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00276671
ASINEX-ZINC02707312