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CHEMDIV-ZINC03895807

 MMsINC code: MMs00917607
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)Nc1cc(cc(c1)C)C)C1CCCCC1
InChI:   InChI=1/C24H30N2O2/c1-17-13-18(2)15-21(14-17)25-24(28)22(16-19-9-5-3-6-10-19)26-23(27)20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20,22H,4,7-8,11-12,16H2,1-2H3,(H,25,28)(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.39127  SlogP: 4.54971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548957  Sterimol/B1: 3.03089  Sterimol/B2: 4.64424  Sterimol/B3: 5.17507
  Sterimol/B4: 6.44841  Sterimol/L: 17.5808 
 
 Surface and Volume Properties
  Accessible surface: 665.196  Positive charged surface: 444.54  Negative charged surface: 220.655  Volume: 390.125
  Hydrophobic surface: 610.82  Hydrophilic surface: 54.376
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.