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PUBCHEM-ZINC06424680

 MMsINC code: MMs03724333
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)CC(C)=C)CC
InChI:   InChI=1/C16H21N3O/c1-4-13-10-19-15-12(9-18(13)8-11(2)3)6-5-7-14(15)17-16(19)20/h5-7,13H,2,4,8-10H2,1,3H3,(H,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.56301  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119261  Sterimol/B1: 2.14408  Sterimol/B2: 2.81125  Sterimol/B3: 4.2697
  Sterimol/B4: 9.04521  Sterimol/L: 11.6598 
 
 Surface and Volume Properties
  Accessible surface: 493.062  Positive charged surface: 319.817  Negative charged surface: 173.246  Volume: 273
  Hydrophobic surface: 351.193  Hydrophilic surface: 141.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03724334
PUBCHEM-ZINC06424680