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NCID-ZINC01746175

 MMsINC code: MMs02360776
Type: Tautomer
Formula: C9H14N2
SMILES:   N(CCCN)c1ccccc1
InChI:   InChI=1/C9H14N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.07447  SlogP: 1.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021468  Sterimol/B1: 2.30441  Sterimol/B2: 2.50972  Sterimol/B3: 3.47215
  Sterimol/B4: 4.31217  Sterimol/L: 13.4082 
 
 Surface and Volume Properties
  Accessible surface: 380.325  Positive charged surface: 267.992  Negative charged surface: 112.332  Volume: 167.25
  Hydrophobic surface: 294.49  Hydrophilic surface: 85.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02360775
NCID-ZINC01746175