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PUBCHEM-ZINC06068535

 MMsINC code: MMs03521403
Type: Neutral
Formula: C10H19N4O+
SMILES:   O\N=C\c1[n+](ccn1CCCN(C)C)C
InChI:   InChI=1/C10H18N4O/c1-12(2)5-4-6-14-8-7-13(3)10(14)9-11-15/h7-9H,4-6H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.289 g/mol  logS: 0.49446  SlogP: 0.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793994  Sterimol/B1: 2.87051  Sterimol/B2: 4.00482  Sterimol/B3: 4.26205
  Sterimol/B4: 5.57757  Sterimol/L: 13.519 
 
 Surface and Volume Properties
  Accessible surface: 463.336  Positive charged surface: 426.794  Negative charged surface: 36.5416  Volume: 224
  Hydrophobic surface: 304.593  Hydrophilic surface: 158.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03521404
PUBCHEM-ZINC06068535