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KEYORGANICS-ZINC04051039

 MMsINC code: MMs02119168
Type: Tautomer
Formula: C20H21N3
SMILES:   n1c2c(ccc1-c1ccc(N3CCN(CC3)C)cc1)cccc2
InChI:   InChI=1/C20H21N3/c1-22-12-14-23(15-13-22)18-9-6-17(7-10-18)20-11-8-16-4-2-3-5-19(16)21-20/h2-11H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.409 g/mol  logS: -4.34274  SlogP: 3.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130966  Sterimol/B1: 2.65774  Sterimol/B2: 3.37709  Sterimol/B3: 4.04835
  Sterimol/B4: 4.42183  Sterimol/L: 19.1332 
 
 Surface and Volume Properties
  Accessible surface: 572.132  Positive charged surface: 388.919  Negative charged surface: 171.261  Volume: 313.125
  Hydrophobic surface: 535.899  Hydrophilic surface: 36.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02119167
KEYORGANICS-ZINC04051039