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ASINEX-ZINC04135213

 MMsINC code: MMs00309671
Type: Ionized
Formula: C28H35N2O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C28H34N2O/c31-27(28-18-21-15-22(19-28)17-23(16-21)20-28)30-13-11-29(12-14-30)26(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,21-23,26H,11-20H2/p+1/t21-,22+,23-,28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.601 g/mol  logS: -6.61313  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957651  Sterimol/B1: 2.51  Sterimol/B2: 3.57795  Sterimol/B3: 4.32998
  Sterimol/B4: 9.09531  Sterimol/L: 17.33 
 
 Surface and Volume Properties
  Accessible surface: 695.203  Positive charged surface: 500.471  Negative charged surface: 194.731  Volume: 438.5
  Hydrophobic surface: 661.912  Hydrophilic surface: 33.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00309670
ASINEX-ZINC04135213