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COMGENEX-ZINC04607157

 MMsINC code: MMs01151786
Type: Ionized
Formula: C20H25N4O+
SMILES:   O=C(NCC[NH+](C)C)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C20H24N4O/c1-23(2)13-11-21-20(25)14-17(16-8-4-3-5-9-16)18-15-22-19-10-6-7-12-24(18)19/h3-10,12,15,17H,11,13-14H2,1-2H3,(H,21,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -2.37412  SlogP: 1.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126862  Sterimol/B1: 2.76991  Sterimol/B2: 4.05615  Sterimol/B3: 5.01524
  Sterimol/B4: 8.5688  Sterimol/L: 16.7985 
 
 Surface and Volume Properties
  Accessible surface: 633.255  Positive charged surface: 462.569  Negative charged surface: 170.687  Volume: 352.125
  Hydrophobic surface: 513.041  Hydrophilic surface: 120.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01151785
COMGENEX-ZINC04607157