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ASINEX-ZINC00239222

 MMsINC code: MMs00096694
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)C(CC)C
InChI:   InChI=1/C17H28N2O2/c1-5-14(2)19-10-8-18(9-11-19)13-15-12-16(20-3)6-7-17(15)21-4/h6-7,12,14H,5,8-11,13H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.26001  SlogP: 2.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125082  Sterimol/B1: 3.60445  Sterimol/B2: 3.60563  Sterimol/B3: 4.49957
  Sterimol/B4: 7.80669  Sterimol/L: 14.9612 
 
 Surface and Volume Properties
  Accessible surface: 571.512  Positive charged surface: 476.358  Negative charged surface: 95.1538  Volume: 313.75
  Hydrophobic surface: 512.425  Hydrophilic surface: 59.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00096695
ASINEX-ZINC00239222