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CHEMDIV-ZINC05022733

 MMsINC code: MMs00979574
Type: Tautomer
Formula: C19H24N2
SMILES:   n1c2c(CCCC2)c(N2CC(CCC2)C)c2c1cccc2
InChI:   InChI=1/C19H24N2/c1-14-7-6-12-21(13-14)19-15-8-2-4-10-17(15)20-18-11-5-3-9-16(18)19/h2,4,8,10,14H,3,5-7,9,11-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.94556  SlogP: 4.34984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164804  Sterimol/B1: 2.42405  Sterimol/B2: 3.90445  Sterimol/B3: 6.07086
  Sterimol/B4: 8.01907  Sterimol/L: 12.6866 
 
 Surface and Volume Properties
  Accessible surface: 516.709  Positive charged surface: 381.178  Negative charged surface: 132.445  Volume: 293.625
  Hydrophobic surface: 474.782  Hydrophilic surface: 41.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00979573
CHEMDIV-ZINC05022733