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CHEMDIV-ZINC06724286

 MMsINC code: MMs01001838
Type: Tautomer
Formula: C17H21N3
SMILES:   n1c2c(CCC2)c(N2CCN(CC2)C)c2c1cccc2
InChI:   InChI=1/C17H21N3/c1-19-9-11-20(12-10-19)17-13-5-2-3-7-15(13)18-16-8-4-6-14(16)17/h2-3,5,7H,4,6,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.52115  SlogP: 2.47524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109592  Sterimol/B1: 3.55793  Sterimol/B2: 3.65947  Sterimol/B3: 5.45835
  Sterimol/B4: 6.46354  Sterimol/L: 13.4815 
 
 Surface and Volume Properties
  Accessible surface: 500.629  Positive charged surface: 386.37  Negative charged surface: 110.424  Volume: 276
  Hydrophobic surface: 469.898  Hydrophilic surface: 30.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01001837
CHEMDIV-ZINC06724286