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NCID-ZINC05529578

 MMsINC code: MMs02470587
Type: Neutral
Formula: C18H22N2O
SMILES:   O(C)c1cc(CC2N(CCc3c2cccc3)C)c(N)cc1
InChI:   InChI=1/C18H22N2O/c1-20-10-9-13-5-3-4-6-16(13)18(20)12-14-11-15(21-2)7-8-17(14)19/h3-8,11,18H,9-10,12,19H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.04083  SlogP: 3.14454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809939  Sterimol/B1: 2.18307  Sterimol/B2: 2.8684  Sterimol/B3: 3.83216
  Sterimol/B4: 8.77154  Sterimol/L: 13.6803 
 
 Surface and Volume Properties
  Accessible surface: 513.323  Positive charged surface: 374.098  Negative charged surface: 139.225  Volume: 290.375
  Hydrophobic surface: 467.952  Hydrophilic surface: 45.371
 
 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


MMs02470588
NCID-ZINC05529578