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PUBCHEM-ZINC06064662

 MMsINC code: MMs03519142
Type: Neutral
Formula: C27H28N3O2+
SMILES:   O(CC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2)c1ccc(cc1)
C
InChI:   InChI=1/C27H27N3O2/c1-19-7-11-22(12-8-19)30-18-21(17-26(30)31)27-28-24-5-3-4-6-25(24)29(27)15-16-32-23-13-9-20(2)10-14-23/h3-14,21H,15-18H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -6.12937  SlogP: 4.93814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619341  Sterimol/B1: 3.87627  Sterimol/B2: 4.0013  Sterimol/B3: 4.15122
  Sterimol/B4: 10.4973  Sterimol/L: 20.0631 
 
 Surface and Volume Properties
  Accessible surface: 748.548  Positive charged surface: 461.181  Negative charged surface: 287.368  Volume: 430.875
  Hydrophobic surface: 663.715  Hydrophilic surface: 84.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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: no related molecules available.