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IBS-ZINC02270616

 MMsINC code: MMs01819970
Type: Neutral
Formula: C25H32N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C1NCCc2c1[nH]c1c2cccc1)C(C)(C)C
InChI:   InChI=1/C25H32N2O/c1-24(2,3)18-13-15(14-19(23(18)28)25(4,5)6)21-22-17(11-12-26-21)16-9-7-8-10-20(16)27-22/h7-10,13-14,21,26-28H,11-12H2,1-6H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -6.57028  SlogP: 5.79907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262623  Sterimol/B1: 2.31379  Sterimol/B2: 4.30107  Sterimol/B3: 6.02175
  Sterimol/B4: 9.42135  Sterimol/L: 15.1293 
 
 Surface and Volume Properties
  Accessible surface: 658.306  Positive charged surface: 450.124  Negative charged surface: 202.61  Volume: 395.375
  Hydrophobic surface: 511.783  Hydrophilic surface: 146.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01819971
IBS-ZINC02270616