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CHEMDIV-ZINC04778550

 MMsINC code: MMs00953202
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)C(C)C)C1CCCCC1
InChI:   InChI=1/C25H32N2O2/c1-18(2)20-13-15-22(16-14-20)26-25(29)23(17-19-9-5-3-6-10-19)27-24(28)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,18,21,23H,4,7-8,11-12,17H2,1-2H3,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -6.94779  SlogP: 5.05627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037715  Sterimol/B1: 2.19999  Sterimol/B2: 4.92511  Sterimol/B3: 5.21033
  Sterimol/B4: 7.35783  Sterimol/L: 19.228 
 
 Surface and Volume Properties
  Accessible surface: 700.862  Positive charged surface: 477.658  Negative charged surface: 223.203  Volume: 409.75
  Hydrophobic surface: 611.252  Hydrophilic surface: 89.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.