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CHEMBRIDGE-ZINC03765411

 MMsINC code: MMs00754697
Type: Ionized
Formula: C14H19N4O2+
SMILES:   O(C)c1cc(NC(=O)NCCc2[nH+]c[nH]c2)c(cc1)C
InChI:   InChI=1/C14H18N4O2/c1-10-3-4-12(20-2)7-13(10)18-14(19)16-6-5-11-8-15-9-17-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -2.20116  SlogP: 1.50999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186142  Sterimol/B1: 2.00802  Sterimol/B2: 2.76185  Sterimol/B3: 2.99394
  Sterimol/B4: 8.76165  Sterimol/L: 16.4574 
 
 Surface and Volume Properties
  Accessible surface: 545.536  Positive charged surface: 447.071  Negative charged surface: 98.465  Volume: 274
  Hydrophobic surface: 375.771  Hydrophilic surface: 169.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00754696
CHEMBRIDGE-ZINC03765411