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IFLAB-ZINC01771939

 MMsINC code: MMs01985532
Type: Tautomer
Formula: C18H27N3
SMILES:   n1c2c(cc(cc2)C)c(NCCCN(CC)CC)cc1C
InChI:   InChI=1/C18H27N3/c1-5-21(6-2)11-7-10-19-18-13-15(4)20-17-9-8-14(3)12-16(17)18/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.435 g/mol  logS: -3.31127  SlogP: 3.99544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045221  Sterimol/B1: 2.21707  Sterimol/B2: 4.92178  Sterimol/B3: 5.17219
  Sterimol/B4: 6.79407  Sterimol/L: 15.8561 
 
 Surface and Volume Properties
  Accessible surface: 602.032  Positive charged surface: 425.476  Negative charged surface: 171.061  Volume: 318
  Hydrophobic surface: 527.609  Hydrophilic surface: 74.423
 
 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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Parent related molecule:


MMs01985531
IFLAB-ZINC01771939