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CHEMBRIDGE-ZINC02893880

 MMsINC code: MMs00737278
Type: Ionized
Formula: C27H41N2O+
SMILES:   Oc1c(cc(cc1C[NH+]1CCN(CC1)c1cc(ccc1C)C)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C27H40N2O/c1-19-9-10-20(2)24(15-19)29-13-11-28(12-14-29)18-21-16-22(26(3,4)5)17-23(25(21)30)27(6,7)8/h9-10,15-17,30H,11-14,18H2,1-8H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.638 g/mol  logS: -7.10068  SlogP: 4.77554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131625  Sterimol/B1: 2.17896  Sterimol/B2: 5.59618  Sterimol/B3: 6.40284
  Sterimol/B4: 7.40628  Sterimol/L: 17.8241 
 
 Surface and Volume Properties
  Accessible surface: 745.718  Positive charged surface: 549.509  Negative charged surface: 196.209  Volume: 461
  Hydrophobic surface: 613.021  Hydrophilic surface: 132.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00737277
CHEMBRIDGE-ZINC02893880