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CHEMBLOCK-ZINC04632173

 MMsINC code: MMs00567265
Type: Neutral
Formula: C13H18N3+
SMILES:   [nH+]1ccn(Cc2ccc(N)cc2)c1C(C)C
InChI:   InChI=1/C13H17N3/c1-10(2)13-15-7-8-16(13)9-11-3-5-12(14)6-4-11/h3-8,10H,9,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -1.74333  SlogP: 2.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201592  Sterimol/B1: 2.53732  Sterimol/B2: 3.43213  Sterimol/B3: 3.91823
  Sterimol/B4: 6.90819  Sterimol/L: 11.7939 
 
 Surface and Volume Properties
  Accessible surface: 448.058  Positive charged surface: 350.428  Negative charged surface: 97.6292  Volume: 236.625
  Hydrophobic surface: 280.623  Hydrophilic surface: 167.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00567266
CHEMBLOCK-ZINC04632173