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ASINEX-ZINC04132833

 MMsINC code: MMs00308764
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CNCCCN(C)C)C
InChI:   InChI=1/C17H25N3O/c1-12-8-14-10-15(11-18-6-5-7-20(3)4)17(21)19-16(14)9-13(12)2/h8-10,18H,5-7,11H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.03922  SlogP: 2.18024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474846  Sterimol/B1: 2.39459  Sterimol/B2: 3.44245  Sterimol/B3: 4.27804
  Sterimol/B4: 6.58818  Sterimol/L: 18.6937 
 
 Surface and Volume Properties
  Accessible surface: 586.137  Positive charged surface: 449.823  Negative charged surface: 136.314  Volume: 305.375
  Hydrophobic surface: 496.797  Hydrophilic surface: 89.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00308765
ASINEX-ZINC04132833