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PUBCHEM-ZINC03490896

 MMsINC code: MMs03015198
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCc1ncccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H31N3O2/c1-16(2)20(22(28)25-15-13-19-8-6-7-14-24-19)26-21(27)17-9-11-18(12-10-17)23(3,4)5/h6-12,14,16,20H,13,15H2,1-5H3,(H,25,28)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -5.17806  SlogP: 3.49237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429651  Sterimol/B1: 2.03106  Sterimol/B2: 3.67843  Sterimol/B3: 5.53703
  Sterimol/B4: 8.21156  Sterimol/L: 21.3047 
 
 Surface and Volume Properties
  Accessible surface: 712.674  Positive charged surface: 475.74  Negative charged surface: 236.934  Volume: 398.25
  Hydrophobic surface: 558.693  Hydrophilic surface: 153.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.