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PUBCHEM-ZINC00236126

 MMsINC code: MMs02643254
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C(N(CC(C)=C)CC)C1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C18H27N3O/c1-4-21(13-15(2)3)18(22)17-7-10-20(11-8-17)14-16-6-5-9-19-12-16/h5-6,9,12,17H,2,4,7-8,10-11,13-14H2,1,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -1.21402  SlogP: 2.9846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741923  Sterimol/B1: 2.12198  Sterimol/B2: 3.436  Sterimol/B3: 3.77736
  Sterimol/B4: 7.20836  Sterimol/L: 16.7217 
 
 Surface and Volume Properties
  Accessible surface: 571.8  Positive charged surface: 423.856  Negative charged surface: 147.944  Volume: 320.75
  Hydrophobic surface: 470.814  Hydrophilic surface: 100.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02643255
PUBCHEM-ZINC00236126