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PUBCHEM-ZINC03873971

 MMsINC code: MMs03082128
Type: Ionized
Formula: C14H22N3O+
SMILES:   O=C(Nc1ccncc1)C1CCC(CC1)C([NH3+])C
InChI:   InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/p+1/t10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -1.11174  SlogP: 1.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642985  Sterimol/B1: 2.45469  Sterimol/B2: 3.07484  Sterimol/B3: 4.5256
  Sterimol/B4: 4.59275  Sterimol/L: 15.9739 
 
 Surface and Volume Properties
  Accessible surface: 498.985  Positive charged surface: 393.429  Negative charged surface: 105.556  Volume: 259.75
  Hydrophobic surface: 372.03  Hydrophilic surface: 126.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03082127
PUBCHEM-ZINC03873971