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ASINEX-ZINC00235613

 MMsINC code: MMs00095632
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(C(C)C)c1ccccc1OCCN1CCNCC1
InChI:   InChI=1/C15H24N2O2/c1-13(2)19-15-6-4-3-5-14(15)18-12-11-17-9-7-16-8-10-17/h3-6,13,16H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.95373  SlogP: 1.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114454  Sterimol/B1: 2.11573  Sterimol/B2: 3.42616  Sterimol/B3: 4.32764
  Sterimol/B4: 8.84053  Sterimol/L: 13.4328 
 
 Surface and Volume Properties
  Accessible surface: 555.067  Positive charged surface: 437.062  Negative charged surface: 118.005  Volume: 279.625
  Hydrophobic surface: 474.501  Hydrophilic surface: 80.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00095633
ASINEX-ZINC00235613