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MAYBRIDGE-ZINC03128830

 MMsINC code: MMs02161009
Type: Ionized
Formula: C25H37N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCC(C)C)CCC(C)C
InChI:   InChI=1/C25H36N2O/c1-19(2)13-15-26(16-14-20(3)4)17-21(28)18-27-24-11-7-5-9-22(24)23-10-6-8-12-25(23)27/h5-12,19-21,28H,13-18H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.584 g/mol  logS: -6.20527  SlogP: 4.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155198  Sterimol/B1: 3.94681  Sterimol/B2: 4.06769  Sterimol/B3: 4.97993
  Sterimol/B4: 9.14553  Sterimol/L: 15.9261 
 
 Surface and Volume Properties
  Accessible surface: 734.259  Positive charged surface: 502.122  Negative charged surface: 221.889  Volume: 428
  Hydrophobic surface: 636.937  Hydrophilic surface: 97.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02161008
MAYBRIDGE-ZINC03128830