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IBS-ZINC02438217

 MMsINC code: MMs01864349
Type: Ionized
Formula: C19H25N4O3+
SMILES:   O1CC[NH+](CC1)CCCN1C=Nc2c([nH]c3c2cc(OCC)cc3)C1=O
InChI:   InChI=1/C19H24N4O3/c1-2-26-14-4-5-16-15(12-14)17-18(21-16)19(24)23(13-20-17)7-3-6-22-8-10-25-11-9-22/h4-5,12-13,21H,2-3,6-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -3.1689  SlogP: 0.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421504  Sterimol/B1: 2.78508  Sterimol/B2: 3.76927  Sterimol/B3: 4.03819
  Sterimol/B4: 6.25411  Sterimol/L: 21.5303 
 
 Surface and Volume Properties
  Accessible surface: 652.081  Positive charged surface: 497.547  Negative charged surface: 148.568  Volume: 348.125
  Hydrophobic surface: 484.918  Hydrophilic surface: 167.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01864348
IBS-ZINC02438217