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IBS-ZINC02201345

 MMsINC code: MMs01800694
Type: Neutral
Formula: C18H24N2O2
SMILES:   OCCNC(C(NCCO)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H24N2O2/c21-13-11-19-17(15-7-3-1-4-8-15)18(20-12-14-22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.25514  SlogP: 1.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201011  Sterimol/B1: 3.53987  Sterimol/B2: 3.76536  Sterimol/B3: 5.56414
  Sterimol/B4: 7.48376  Sterimol/L: 13.974 
 
 Surface and Volume Properties
  Accessible surface: 578.396  Positive charged surface: 424.204  Negative charged surface: 154.192  Volume: 315.625
  Hydrophobic surface: 484.225  Hydrophilic surface: 94.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01800695
IBS-ZINC02201345