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IBS-ZINC05575941

 MMsINC code: MMs01956729
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(C(N1CCC(CC1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-9-19(10-8-12)13(2)17(20)15-11-18-16-6-4-3-5-14(15)16/h3-6,11-13,18H,7-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.47416  SlogP: 3.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480888  Sterimol/B1: 3.09085  Sterimol/B2: 3.55389  Sterimol/B3: 3.85934
  Sterimol/B4: 5.34715  Sterimol/L: 16.3209 
 
 Surface and Volume Properties
  Accessible surface: 511.126  Positive charged surface: 341.372  Negative charged surface: 164.331  Volume: 281.25
  Hydrophobic surface: 408.2  Hydrophilic surface: 102.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01956730
IBS-ZINC05575941