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IBS-ZINC02202027

 MMsINC code: MMs01800943
Type: Tautomer
Formula: C27H30N2
SMILES:   n1c2c(n(Cc3ccc(cc3)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C27H30N2/c1-19(2)17-22-13-15-24(16-14-22)21(4)27-28-25-7-5-6-8-26(25)29(27)18-23-11-9-20(3)10-12-23/h5-16,19,21H,17-18H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.551 g/mol  logS: -7.79651  SlogP: 7.00969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260929  Sterimol/B1: 2.33495  Sterimol/B2: 5.12546  Sterimol/B3: 5.32092
  Sterimol/B4: 10.2944  Sterimol/L: 15.3918 
 
 Surface and Volume Properties
  Accessible surface: 676.077  Positive charged surface: 423.763  Negative charged surface: 252.314  Volume: 414.125
  Hydrophobic surface: 601.739  Hydrophilic surface: 74.338
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01800942
IBS-ZINC02202027