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PUBCHEM-ZINC00968310

 MMsINC code: MMs02746122
Type: Neutral
Formula: C17H19N3
SMILES:   n1c2N3C(c4c(Cc2ccc1)cccc4)CN(CC3)C
InChI:   InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -2.33747  SlogP: 2.57437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11606  Sterimol/B1: 2.95717  Sterimol/B2: 3.69998  Sterimol/B3: 5.58062
  Sterimol/B4: 6.35869  Sterimol/L: 12.3132 
 
 Surface and Volume Properties
  Accessible surface: 482.051  Positive charged surface: 369.387  Negative charged surface: 112.664  Volume: 268.875
  Hydrophobic surface: 470.357  Hydrophilic surface: 11.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02746123
PUBCHEM-ZINC00968310