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IBS-ZINC02273723

 MMsINC code: MMs01821105
Type: Neutral
Formula: C24H32N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(CCCCC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H32N2O2/c1-4-5-8-17-22(23(27)25-18(2)20-13-9-6-10-14-20)24(28)26-19(3)21-15-11-7-12-16-21/h6-7,9-16,18-19,22H,4-5,8,17H2,1-3H3,(H,25,27)(H,26,28)/t18-,19+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -6.27047  SlogP: 5.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955308  Sterimol/B1: 2.14488  Sterimol/B2: 3.81758  Sterimol/B3: 4.73371
  Sterimol/B4: 10.6098  Sterimol/L: 18.9111 
 
 Surface and Volume Properties
  Accessible surface: 732.851  Positive charged surface: 466.37  Negative charged surface: 266.482  Volume: 404.125
  Hydrophobic surface: 628.808  Hydrophilic surface: 104.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.