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COMGENEX-ZINC06682912

 MMsINC code: MMs01181071
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O(C(C(=O)N(Cc1n(c2c(c1)cccc2)C)CC[NH+]1CCCC1)c1ccccc1)C
InChI:   InChI=1/C25H31N3O2/c1-26-22(18-21-12-6-7-13-23(21)26)19-28(17-16-27-14-8-9-15-27)25(29)24(30-2)20-10-4-3-5-11-20/h3-7,10-13,18,24H,8-9,14-17,19H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.09827  SlogP: 3.2944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268446  Sterimol/B1: 2.72717  Sterimol/B2: 3.66505  Sterimol/B3: 6.2418
  Sterimol/B4: 9.41095  Sterimol/L: 15.7236 
 
 Surface and Volume Properties
  Accessible surface: 705.934  Positive charged surface: 505.587  Negative charged surface: 195.319  Volume: 427.875
  Hydrophobic surface: 648.399  Hydrophilic surface: 57.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01181070
COMGENEX-ZINC06682912