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AURORAFEINCHEMIE-ZINC01530611

 MMsINC code: MMs00448519
Type: Tautomer
Formula: C18H22N2
SMILES:   N(CCCN1c2c(CCc3c1cccc3)cccc2)C
InChI:   InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -3.32376  SlogP: 3.53274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253072  Sterimol/B1: 3.53507  Sterimol/B2: 4.87407  Sterimol/B3: 5.29117
  Sterimol/B4: 6.80903  Sterimol/L: 12.7988 
 
 Surface and Volume Properties
  Accessible surface: 525.287  Positive charged surface: 375.84  Negative charged surface: 149.447  Volume: 287.125
  Hydrophobic surface: 495.733  Hydrophilic surface: 29.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00448518
AURORAFEINCHEMIE-ZINC01530611