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PUBCHEM-ZINC05964743

 MMsINC code: MMs03465095
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)CC(CC)=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/h5-7,12H,2,4,8-10H2,1,3H3,(H,17,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.87646  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102953  Sterimol/B1: 2.88523  Sterimol/B2: 4.34447  Sterimol/B3: 4.53262
  Sterimol/B4: 6.70996  Sterimol/L: 13.4301 
 
 Surface and Volume Properties
  Accessible surface: 493.267  Positive charged surface: 325.633  Negative charged surface: 167.633  Volume: 273.625
  Hydrophobic surface: 337.044  Hydrophilic surface: 156.223
 
 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


MMs03465096
PUBCHEM-ZINC05964743