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TIMTEC-ZINC00041088

 MMsINC code: MMs03944909
Type: Ionized
Formula: C11H18N3+
SMILES:   [NH+]1(CCN(CC1)C)Cc1cccnc1
InChI:   InChI=1/C11H17N3/c1-13-5-7-14(8-6-13)10-11-3-2-4-12-9-11/h2-4,9H,5-8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -0.02053  SlogP: -0.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114133  Sterimol/B1: 2.83713  Sterimol/B2: 3.22179  Sterimol/B3: 3.75184
  Sterimol/B4: 4.96158  Sterimol/L: 13.419 
 
 Surface and Volume Properties
  Accessible surface: 418.295  Positive charged surface: 363.622  Negative charged surface: 54.6734  Volume: 212
  Hydrophobic surface: 376.869  Hydrophilic surface: 41.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03944908
TIMTEC-ZINC00041088