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CHEMDIV-ZINC03044460

 MMsINC code: MMs00907281
Type: Neutral
Formula: C23H26N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(c2c1cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H26N2O2/c1-16(17-10-4-2-5-11-17)25-21(19-14-8-9-15-20(19)23(25)27)22(26)24-18-12-6-3-7-13-18/h2,4-5,8-11,14-16,18,21H,3,6-7,12-13H2,1H3,(H,24,26)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.28624  SlogP: 4.5846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148922  Sterimol/B1: 2.30237  Sterimol/B2: 5.62016  Sterimol/B3: 6.56364
  Sterimol/B4: 8.13038  Sterimol/L: 14.4328 
 
 Surface and Volume Properties
  Accessible surface: 621.516  Positive charged surface: 400.89  Negative charged surface: 220.626  Volume: 366.625
  Hydrophobic surface: 558.666  Hydrophilic surface: 62.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.