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CHEMDIV-ZINC03648884

 MMsINC code: MMs00913858
Type: Neutral
Formula: C25H29NO2
SMILES:   O(CCCn1cc(c2c1cccc2)C(=O)C1CCCCC1)c1ccccc1C
InChI:   InChI=1/C25H29NO2/c1-19-10-5-8-15-24(19)28-17-9-16-26-18-22(21-13-6-7-14-23(21)26)25(27)20-11-3-2-4-12-20/h5-8,10,13-15,18,20H,2-4,9,11-12,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -5.93518  SlogP: 6.44822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744054  Sterimol/B1: 2.02845  Sterimol/B2: 4.50002  Sterimol/B3: 6.61956
  Sterimol/B4: 8.41374  Sterimol/L: 18.8727 
 
 Surface and Volume Properties
  Accessible surface: 703.282  Positive charged surface: 457.842  Negative charged surface: 239.115  Volume: 393.25
  Hydrophobic surface: 674.223  Hydrophilic surface: 29.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00913859
CHEMDIV-ZINC03648884