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PUBCHEM-ZINC05127594

 MMsINC code: MMs03206260
Type: Neutral
Formula: C23H26N2O2
SMILES:   O=C(NC(CNC(=O)C1CC1c1ccccc1)C)C1CC1c1ccccc1
InChI:   InChI=1/C23H26N2O2/c1-15(25-23(27)21-13-19(21)17-10-6-3-7-11-17)14-24-22(26)20-12-18(20)16-8-4-2-5-9-16/h2-11,15,18-21H,12-14H2,1H3,(H,24,26)(H,25,27)/t15-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -3.88493  SlogP: 3.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944691  Sterimol/B1: 2.18248  Sterimol/B2: 3.61933  Sterimol/B3: 5.88943
  Sterimol/B4: 8.76954  Sterimol/L: 17.809 
 
 Surface and Volume Properties
  Accessible surface: 690.791  Positive charged surface: 421.507  Negative charged surface: 269.285  Volume: 376.625
  Hydrophobic surface: 571.481  Hydrophilic surface: 119.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.