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CHEMBRIDGE-ZINC02464035

 MMsINC code: MMs00709539
Type: Tautomer
Formula: C25H32N2
SMILES:   n1(c2c(cc(cc2)CN2CC3(CC(CC2C3)(C)C)C)c2c1cccc2)CC
InChI:   InChI=1/C25H32N2/c1-5-27-22-9-7-6-8-20(22)21-12-18(10-11-23(21)27)15-26-17-25(4)14-19(26)13-24(2,3)16-25/h6-12,19H,5,13-17H2,1-4H3/t19-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.545 g/mol  logS: -6.02743  SlogP: 6.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101407  Sterimol/B1: 2.44388  Sterimol/B2: 4.36117  Sterimol/B3: 4.87204
  Sterimol/B4: 8.29039  Sterimol/L: 17.2352 
 
 Surface and Volume Properties
  Accessible surface: 632.38  Positive charged surface: 427.003  Negative charged surface: 195.475  Volume: 391.375
  Hydrophobic surface: 556.888  Hydrophilic surface: 75.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00709538
CHEMBRIDGE-ZINC02464035