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CHEMDIV-ZINC04120548

 MMsINC code: MMs00928007
Type: Neutral
Formula: C25H35NO2
SMILES:   O1CCC(CC1(C)C)C(CCNC(C)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C25H35NO2/c1-19(20-10-6-5-7-11-20)26-16-14-22(21-15-17-28-25(2,3)18-21)23-12-8-9-13-24(23)27-4/h5-13,19,21-22,26H,14-18H2,1-4H3/t19-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -4.83444  SlogP: 5.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118894  Sterimol/B1: 3.8492  Sterimol/B2: 4.43771  Sterimol/B3: 6.04201
  Sterimol/B4: 7.30503  Sterimol/L: 17.9614 
 
 Surface and Volume Properties
  Accessible surface: 699.449  Positive charged surface: 500.114  Negative charged surface: 199.335  Volume: 412.625
  Hydrophobic surface: 623.781  Hydrophilic surface: 75.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00928008
CHEMDIV-ZINC04120548