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COMGENEX-ZINC04875350

 MMsINC code: MMs01165084
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCC[NH+]1CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O2/c1-18-8-10-20(11-9-18)28-23(24(29)25-12-15-27-13-3-4-14-27)17-22(26-28)19-6-5-7-21(16-19)30-2/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.1832  SlogP: 2.26482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421988  Sterimol/B1: 1.969  Sterimol/B2: 3.37899  Sterimol/B3: 3.72911
  Sterimol/B4: 13.1655  Sterimol/L: 20.1672 
 
 Surface and Volume Properties
  Accessible surface: 743.091  Positive charged surface: 522.306  Negative charged surface: 220.785  Volume: 415.625
  Hydrophobic surface: 654.779  Hydrophilic surface: 88.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01165083
COMGENEX-ZINC04875350