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CHEMDIV-ZINC06917823

 MMsINC code: MMs01062025
Type: Neutral
Formula: C25H28N2O2
SMILES:   O1c2c(C=C(c3[nH]c4cc(ccc4n3)C)C1=O)cc(cc2C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C25H28N2O2/c1-14-8-9-19-20(10-14)27-22(26-19)17-12-15-11-16(24(2,3)4)13-18(25(5,6)7)21(15)29-23(17)28/h8-13H,1-7H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -8.99964  SlogP: 5.92592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034775  Sterimol/B1: 3.63405  Sterimol/B2: 3.79899  Sterimol/B3: 5.63568
  Sterimol/B4: 6.12626  Sterimol/L: 18.3237 
 
 Surface and Volume Properties
  Accessible surface: 674.598  Positive charged surface: 421.823  Negative charged surface: 252.775  Volume: 395.375
  Hydrophobic surface: 508.125  Hydrophilic surface: 166.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.