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COMGENEX-ZINC04560417

 MMsINC code: MMs01146105
Type: Ionized
Formula: C27H35N2O2+
SMILES:   O(C(=O)c1cc(ccc1)C[NH+](Cc1n(ccc1)Cc1cc(ccc1)C)C(C(C)C)C)C
InChI:   InChI=1/C27H34N2O2/c1-20(2)22(4)29(18-24-11-7-12-25(16-24)27(30)31-5)19-26-13-8-14-28(26)17-23-10-6-9-21(3)15-23/h6-16,20,22H,17-19H2,1-5H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.589 g/mol  logS: -5.1715  SlogP: 5.06022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336997  Sterimol/B1: 2.56381  Sterimol/B2: 2.82231  Sterimol/B3: 7.94844
  Sterimol/B4: 10.3516  Sterimol/L: 16.1571 
 
 Surface and Volume Properties
  Accessible surface: 712.022  Positive charged surface: 478.391  Negative charged surface: 233.631  Volume: 455.25
  Hydrophobic surface: 597.204  Hydrophilic surface: 114.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01146104
COMGENEX-ZINC04560417