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COMGENEX-ZINC04462262

 MMsINC code: MMs01141074
Type: Ionized
Formula: C23H27N4O2+
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCC[NH+]1CCCC1)-c1ccccc1
InChI:   InChI=1/C23H26N4O2/c1-29-20-11-9-18(10-12-20)21-17-22(27(25-21)19-7-3-2-4-8-19)23(28)24-13-16-26-14-5-6-15-26/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.70928  SlogP: 1.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420214  Sterimol/B1: 2.21496  Sterimol/B2: 3.38722  Sterimol/B3: 3.6517
  Sterimol/B4: 12.5899  Sterimol/L: 19.3485 
 
 Surface and Volume Properties
  Accessible surface: 723.845  Positive charged surface: 503.23  Negative charged surface: 220.615  Volume: 399.125
  Hydrophobic surface: 635.029  Hydrophilic surface: 88.816
 
 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:


MMs01141073
COMGENEX-ZINC04462262