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CHEMBRIDGE-ZINC01802817

 MMsINC code: MMs00698292
Type: Tautomer
Formula: C18H26N2
SMILES:   [nH]1c2c(cccc2)c(CCCNC2CCCCC2)c1C
InChI:   InChI=1/C18H26N2/c1-14-16(17-10-5-6-12-18(17)20-14)11-7-13-19-15-8-3-2-4-9-15/h5-6,10,12,15,19-20H,2-4,7-9,11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -3.46305  SlogP: 4.33119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451313  Sterimol/B1: 2.12593  Sterimol/B2: 2.85198  Sterimol/B3: 3.84354
  Sterimol/B4: 8.41544  Sterimol/L: 16.9247 
 
 Surface and Volume Properties
  Accessible surface: 561.275  Positive charged surface: 403.993  Negative charged surface: 152.287  Volume: 298.875
  Hydrophobic surface: 518.633  Hydrophilic surface: 42.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00698291
CHEMBRIDGE-ZINC01802817