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PUBCHEM-ZINC06380191

 MMsINC code: MMs03693902
Type: Neutral
Formula: C16H23N3O
SMILES:   OC(CN(CCC)CCC)c1nc2c(nc1)cccc2
InChI:   InChI=1/C16H23N3O/c1-3-9-19(10-4-2)12-16(20)15-11-17-13-7-5-6-8-14(13)18-15/h5-8,11,16,20H,3-4,9-10,12H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -1.56387  SlogP: 2.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721878  Sterimol/B1: 2.18659  Sterimol/B2: 2.51959  Sterimol/B3: 5.20055
  Sterimol/B4: 7.8208  Sterimol/L: 16.1291 
 
 Surface and Volume Properties
  Accessible surface: 552.331  Positive charged surface: 388.68  Negative charged surface: 163.651  Volume: 289.625
  Hydrophobic surface: 431.683  Hydrophilic surface: 120.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03693903
PUBCHEM-ZINC06380191