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CHEMBRIDGE-ZINC01806214

 MMsINC code: MMs00698412
Type: Neutral
Formula: C13H21N4O2+
SMILES:   O=C(NCCCN(C)C)c1ccc([n+](c1)C)\C=N\O
InChI:   InChI=1/C13H20N4O2/c1-16(2)8-4-7-14-13(18)11-5-6-12(9-15-19)17(3)10-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -0.2164  SlogP: 0.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177327  Sterimol/B1: 2.34902  Sterimol/B2: 2.98901  Sterimol/B3: 3.16913
  Sterimol/B4: 6.76446  Sterimol/L: 17.9939 
 
 Surface and Volume Properties
  Accessible surface: 547.265  Positive charged surface: 447.525  Negative charged surface: 99.7402  Volume: 270.375
  Hydrophobic surface: 365.542  Hydrophilic surface: 181.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00698413
CHEMBRIDGE-ZINC01806214