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NCID-ZINC01698212

 MMsINC code: MMs02328575
Type: Tautomer
Formula: C19H24N2
SMILES:   [nH]1c2c(cc(CC)c(CCN(C)C)c2C)c2c1cccc2
InChI:   InChI=1/C19H24N2/c1-5-14-12-17-16-8-6-7-9-18(16)20-19(17)13(2)15(14)10-11-21(3)4/h6-9,12,20H,5,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.60399  SlogP: 4.29596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769336  Sterimol/B1: 2.21351  Sterimol/B2: 2.36479  Sterimol/B3: 5.01574
  Sterimol/B4: 7.8246  Sterimol/L: 16.1592 
 
 Surface and Volume Properties
  Accessible surface: 545.948  Positive charged surface: 370.668  Negative charged surface: 162.459  Volume: 305
  Hydrophobic surface: 505.148  Hydrophilic surface: 40.8
 
 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:


MMs02328574
NCID-ZINC01698212