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IBS-ZINC01836146

 MMsINC code: MMs01778489
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C)c1cc2c([nH]cc2CCNCCO)cc1
InChI:   InChI=1/C13H18N2O2/c1-17-11-2-3-13-12(8-11)10(9-15-13)4-5-14-6-7-16/h2-3,8-9,14-16H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.32459  SlogP: 1.30087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438087  Sterimol/B1: 2.55499  Sterimol/B2: 3.05971  Sterimol/B3: 3.19653
  Sterimol/B4: 7.84375  Sterimol/L: 14.3216 
 
 Surface and Volume Properties
  Accessible surface: 497.585  Positive charged surface: 378.445  Negative charged surface: 113.58  Volume: 240.5
  Hydrophobic surface: 368.882  Hydrophilic surface: 128.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01778490
IBS-ZINC01836146