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CHEMDIV-ZINC06782051

 MMsINC code: MMs01022195
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(NC1CCCCC1)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1
InChI:   InChI=1/C27H30N2O/c30-27(28-23-12-5-2-6-13-23)21-15-17-24(18-16-21)29-25-14-8-7-11-22(25)19-26(29)20-9-3-1-4-10-20/h1,3-4,9-10,15-19,23H,2,5-8,11-14H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -6.64723  SlogP: 6.08554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475842  Sterimol/B1: 2.53974  Sterimol/B2: 3.38499  Sterimol/B3: 4.16542
  Sterimol/B4: 11.2201  Sterimol/L: 18.3759 
 
 Surface and Volume Properties
  Accessible surface: 704.403  Positive charged surface: 492.296  Negative charged surface: 212.107  Volume: 415
  Hydrophobic surface: 660.48  Hydrophilic surface: 43.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.