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PUBCHEM-ZINC04912681

 MMsINC code: MMs03183017
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)NC1CCCc2c1cccc2)c1ccccc1C
InChI:   InChI=1/C24H30N2O2/c1-4-16(2)22(26-23(27)19-13-7-5-10-17(19)3)24(28)25-21-15-9-12-18-11-6-8-14-20(18)21/h5-8,10-11,13-14,16,21-22H,4,9,12,15H2,1-3H3,(H,25,28)(H,26,27)/t16-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.09223  SlogP: 4.42879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143342  Sterimol/B1: 2.46979  Sterimol/B2: 2.76022  Sterimol/B3: 7.06994
  Sterimol/B4: 7.49434  Sterimol/L: 17.2993 
 
 Surface and Volume Properties
  Accessible surface: 645.113  Positive charged surface: 414.246  Negative charged surface: 230.867  Volume: 389.625
  Hydrophobic surface: 568.22  Hydrophilic surface: 76.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.