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ASINEX-ZINC02829551

 MMsINC code: MMs00278742
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C)c1cc(ccc1OC)CN1CCNCC1
InChI:   InChI=1/C13H20N2O2/c1-16-12-4-3-11(9-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.27287  SlogP: 1.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111238  Sterimol/B1: 2.15379  Sterimol/B2: 3.17761  Sterimol/B3: 4.13012
  Sterimol/B4: 7.36066  Sterimol/L: 13.9459 
 
 Surface and Volume Properties
  Accessible surface: 486.006  Positive charged surface: 426.119  Negative charged surface: 59.8873  Volume: 245.75
  Hydrophobic surface: 428.751  Hydrophilic surface: 57.255
 
 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


MMs00278743
ASINEX-ZINC02829551