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CHEMDIV-ZINC04057636

 MMsINC code: MMs00924584
Type: Tautomer
Formula: C13H19N3
SMILES:   n1c2cc(C)c(cc2n(CCCN)c1C)C
InChI:   InChI=1/C13H19N3/c1-9-7-12-13(8-10(9)2)16(6-4-5-14)11(3)15-12/h7-8H,4-6,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -2.53185  SlogP: 2.57676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608827  Sterimol/B1: 2.64994  Sterimol/B2: 3.46959  Sterimol/B3: 4.34471
  Sterimol/B4: 5.49312  Sterimol/L: 13.221 
 
 Surface and Volume Properties
  Accessible surface: 467.599  Positive charged surface: 325.331  Negative charged surface: 142.268  Volume: 233.75
  Hydrophobic surface: 372.708  Hydrophilic surface: 94.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00924583
CHEMDIV-ZINC04057636