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VITASM-ZINC04741501

 MMsINC code: MMs03963956
Type: Ionized
Formula: C10H19N4O+
SMILES:   O=C(NCCc1[nH+]c[nH]c1)NCCCC
InChI:   InChI=1/C10H18N4O/c1-2-3-5-12-10(15)13-6-4-9-7-11-8-14-9/h7-8H,2-6H2,1H3,(H,11,14)(H2,12,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.289 g/mol  logS: -1.21065  SlogP: 0.47057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339936  Sterimol/B1: 2.64364  Sterimol/B2: 3.37668  Sterimol/B3: 4.218
  Sterimol/B4: 4.86412  Sterimol/L: 15.4691 
 
 Surface and Volume Properties
  Accessible surface: 473.403  Positive charged surface: 424.056  Negative charged surface: 49.3467  Volume: 221.25
  Hydrophobic surface: 301.891  Hydrophilic surface: 171.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03963955
VITASM-ZINC04741501