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PUBCHEM-ZINC06268729

 MMsINC code: MMs03649556
Type: Neutral
Formula: C16H21N3O
SMILES:   o1cccc1C(N1CCCNCC1)c1ccncc1C
InChI:   InChI=1/C16H21N3O/c1-13-12-18-7-5-14(13)16(15-4-2-11-20-15)19-9-3-6-17-8-10-19/h2,4-5,7,11-12,16-17H,3,6,8-10H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -1.79568  SlogP: 2.46322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242682  Sterimol/B1: 2.35846  Sterimol/B2: 4.05903  Sterimol/B3: 5.8751
  Sterimol/B4: 6.47319  Sterimol/L: 12.184 
 
 Surface and Volume Properties
  Accessible surface: 486.791  Positive charged surface: 364.991  Negative charged surface: 121.8  Volume: 275
  Hydrophobic surface: 447.534  Hydrophilic surface: 39.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03649557
PUBCHEM-ZINC06268729