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AURORAFEINCHEMIE-ZINC00625880

 MMsINC code: MMs00447640
Type: Ionized
Formula: C25H34NO2+
SMILES:   O=C(C(C)(C)C)c1ccc(cc1)C[NH+](Cc1ccc(cc1)C(=O)C(C)(C)C)C
InChI:   InChI=1/C25H33NO2/c1-24(2,3)22(27)20-12-8-18(9-13-20)16-26(7)17-19-10-14-21(15-11-19)23(28)25(4,5)6/h8-15H,16-17H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.552 g/mol  logS: -4.835  SlogP: 4.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534603  Sterimol/B1: 2.15743  Sterimol/B2: 3.86947  Sterimol/B3: 3.90925
  Sterimol/B4: 7.67143  Sterimol/L: 20.5953 
 
 Surface and Volume Properties
  Accessible surface: 715.396  Positive charged surface: 483.142  Negative charged surface: 232.255  Volume: 417.625
  Hydrophobic surface: 539.122  Hydrophilic surface: 176.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00447639
AURORAFEINCHEMIE-ZINC00625880