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PUBCHEM-ZINC06381074

 MMsINC code: MMs03695293
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)CC(C)=C)CCC
InChI:   InChI=1/C17H23N3O/c1-4-6-14-11-20-16-13(10-19(14)9-12(2)3)7-5-8-15(16)18-17(20)21/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.07823  SlogP: 3.8653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117717  Sterimol/B1: 3.1623  Sterimol/B2: 3.92328  Sterimol/B3: 4.11698
  Sterimol/B4: 8.17916  Sterimol/L: 13.3773 
 
 Surface and Volume Properties
  Accessible surface: 525.466  Positive charged surface: 355.315  Negative charged surface: 170.151  Volume: 291.75
  Hydrophobic surface: 389.617  Hydrophilic surface: 135.849
 
 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


MMs03695294
PUBCHEM-ZINC06381074