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IBS-ZINC05209763

 MMsINC code: MMs01931306
Type: Ionized
Formula: C15H23N4O+
SMILES:   O=C(NCC[NH+](C)C)CCn1c2c(nc1C)cccc2
InChI:   InChI=1/C15H22N4O/c1-12-17-13-6-4-5-7-14(13)19(12)10-8-15(20)16-9-11-18(2)3/h4-7H,8-11H2,1-3H3,(H,16,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -1.61887  SlogP: 0.26192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382762  Sterimol/B1: 2.31581  Sterimol/B2: 3.13583  Sterimol/B3: 3.37763
  Sterimol/B4: 8.04098  Sterimol/L: 17.3864 
 
 Surface and Volume Properties
  Accessible surface: 557.714  Positive charged surface: 424.622  Negative charged surface: 133.092  Volume: 293
  Hydrophobic surface: 428.074  Hydrophilic surface: 129.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01931305
IBS-ZINC05209763