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ASINEX-ZINC04724649

 MMsINC code: MMs00365975
Type: Neutral
Formula: C18H28N2O
SMILES:   O=C(Nc1cc(cc(c1)C)C)CCN1CC(CC(C1)C)C
InChI:   InChI=1/C18H28N2O/c1-13-7-14(2)10-17(9-13)19-18(21)5-6-20-11-15(3)8-16(4)12-20/h7,9-10,15-16H,5-6,8,11-12H2,1-4H3,(H,19,21)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.47231  SlogP: 3.60994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308907  Sterimol/B1: 2.32661  Sterimol/B2: 2.77619  Sterimol/B3: 3.74377
  Sterimol/B4: 6.67848  Sterimol/L: 17.6014 
 
 Surface and Volume Properties
  Accessible surface: 587.907  Positive charged surface: 432.318  Negative charged surface: 155.59  Volume: 314.875
  Hydrophobic surface: 508.623  Hydrophilic surface: 79.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00365976
ASINEX-ZINC04724649