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PUBCHEM-ZINC05205823

 MMsINC code: MMs03223893
Type: Neutral
Formula: C19H22N2O
SMILES:   O=C(NCC)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C19H22N2O/c1-2-20-19(22)17-9-7-15(8-10-17)13-21-12-11-16-5-3-4-6-18(16)14-21/h3-10H,2,11-14H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.68144  SlogP: 3.52737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609551  Sterimol/B1: 3.12316  Sterimol/B2: 4.00624  Sterimol/B3: 4.05704
  Sterimol/B4: 6.37183  Sterimol/L: 16.8227 
 
 Surface and Volume Properties
  Accessible surface: 576.045  Positive charged surface: 383.424  Negative charged surface: 192.621  Volume: 306.25
  Hydrophobic surface: 502.397  Hydrophilic surface: 73.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03223894
PUBCHEM-ZINC05205823