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PUBCHEM-ZINC05832225

 MMsINC code: MMs03406105
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)C\C(=C/C)\C)C
InChI:   InChI=1/C16H21N3O/c1-4-11(2)8-18-10-13-6-5-7-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/b11-4-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.69164  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158945  Sterimol/B1: 2.47006  Sterimol/B2: 4.35631  Sterimol/B3: 5.37291
  Sterimol/B4: 5.72368  Sterimol/L: 11.7353 
 
 Surface and Volume Properties
  Accessible surface: 477.745  Positive charged surface: 314.775  Negative charged surface: 162.97  Volume: 275
  Hydrophobic surface: 358.323  Hydrophilic surface: 119.422
 
 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


MMs03406106
PUBCHEM-ZINC05832225