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ASINEX-ZINC04132806

 MMsINC code: MMs00308730
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C1Nc2c(C=C1CNCCN(CC)CC)cccc2C
InChI:   InChI=1/C17H25N3O/c1-4-20(5-2)10-9-18-12-15-11-14-8-6-7-13(3)16(14)19-17(15)21/h6-8,11,18H,4-5,9-10,12H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.7045  SlogP: 2.26192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530294  Sterimol/B1: 2.06475  Sterimol/B2: 2.57864  Sterimol/B3: 4.62821
  Sterimol/B4: 6.58107  Sterimol/L: 17.2914 
 
 Surface and Volume Properties
  Accessible surface: 583.657  Positive charged surface: 412.223  Negative charged surface: 171.434  Volume: 306.125
  Hydrophobic surface: 466.281  Hydrophilic surface: 117.376
 
 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


MMs00308731
ASINEX-ZINC04132806