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NCID-ZINC01560349

 MMsINC code: MMs02222802
Type: Ionized
Formula: C19H25N4O2+
SMILES:   o1c2ncnc(Nc3cc(C[NH+](CC)CC)c(O)cc3)c2c(C)c1C
InChI:   InChI=1/C19H24N4O2/c1-5-23(6-2)10-14-9-15(7-8-16(14)24)22-18-17-12(3)13(4)25-19(17)21-11-20-18/h7-9,11,24H,5-6,10H2,1-4H3,(H,20,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.04254  SlogP: 2.97994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335564  Sterimol/B1: 3.16588  Sterimol/B2: 4.00798  Sterimol/B3: 4.32764
  Sterimol/B4: 5.90374  Sterimol/L: 18.7323 
 
 Surface and Volume Properties
  Accessible surface: 626.062  Positive charged surface: 438.34  Negative charged surface: 182.256  Volume: 344.75
  Hydrophobic surface: 451.31  Hydrophilic surface: 174.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02222801
NCID-ZINC01560349