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CHEMDIV-ZINC06805895

 MMsINC code: MMs01033161
Type: Ionized
Formula: C19H27N4O2+
SMILES:   O1Cc2c(n(nc2)CC(=O)NCC[NH+](CC)CC)-c2cc(ccc12)C
InChI:   InChI=1/C19H26N4O2/c1-4-22(5-2)9-8-20-18(24)12-23-19-15(11-21-23)13-25-17-7-6-14(3)10-16(17)19/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,20,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.4573  SlogP: 1.32462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101447  Sterimol/B1: 3.71346  Sterimol/B2: 3.88208  Sterimol/B3: 4.9701
  Sterimol/B4: 8.30656  Sterimol/L: 15.7073 
 
 Surface and Volume Properties
  Accessible surface: 641.258  Positive charged surface: 481.108  Negative charged surface: 160.15  Volume: 353.375
  Hydrophobic surface: 515.245  Hydrophilic surface: 126.013
 
 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:


MMs01033160
CHEMDIV-ZINC06805895