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CHEMBRIDGE-ZINC01227270

 MMsINC code: MMs00691101
Type: Ionized
Formula: C26H39N2O2+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C26H38N2O2/c1-25(2,3)20-16-19(17-21(24(20)29)26(4,5)6)18-27-12-14-28(15-13-27)22-10-8-9-11-23(22)30-7/h8-11,16-17,29H,12-15,18H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.61 g/mol  logS: -6.20322  SlogP: 4.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736854  Sterimol/B1: 2.49812  Sterimol/B2: 3.68217  Sterimol/B3: 4.34933
  Sterimol/B4: 9.88798  Sterimol/L: 18.0363 
 
 Surface and Volume Properties
  Accessible surface: 738.907  Positive charged surface: 571.147  Negative charged surface: 167.759  Volume: 450.875
  Hydrophobic surface: 610.204  Hydrophilic surface: 128.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00691100
CHEMBRIDGE-ZINC01227270