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NCID-ZINC01605329

 MMsINC code: MMs02257560
Type: Neutral
Formula: C17H26N2O2
SMILES:   OCCCCN(CCc1c2c([nH]c1)cccc2)CCCO
InChI:   InChI=1/C17H26N2O2/c20-12-4-3-9-19(10-5-13-21)11-8-15-14-18-17-7-2-1-6-16(15)17/h1-2,6-7,14,18,20-21H,3-5,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -1.80793  SlogP: 2.16727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821616  Sterimol/B1: 2.15831  Sterimol/B2: 4.5246  Sterimol/B3: 6.26148
  Sterimol/B4: 6.99652  Sterimol/L: 14.8544 
 
 Surface and Volume Properties
  Accessible surface: 599.519  Positive charged surface: 438.451  Negative charged surface: 155.926  Volume: 307.875
  Hydrophobic surface: 443.702  Hydrophilic surface: 155.817
 
 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


MMs02257561
NCID-ZINC01605329