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BACHEM-ZINC02567646

 MMsINC code: MMs00484344
Type: Ionized
Formula: C24H34N3O2+
SMILES:   O=C(Nc1ccccc1)C(NC(=O)C([NH2+]Cc1ccccc1)C(C)C)CC(C)C
InChI:   InChI=1/C24H33N3O2/c1-17(2)15-21(23(28)26-20-13-9-6-10-14-20)27-24(29)22(18(3)4)25-16-19-11-7-5-8-12-19/h5-14,17-18,21-22,25H,15-16H2,1-4H3,(H,26,28)(H,27,29)/p+1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.56016  SlogP: 3.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757347  Sterimol/B1: 2.16446  Sterimol/B2: 2.49849  Sterimol/B3: 5.6006
  Sterimol/B4: 10.2973  Sterimol/L: 20.4051 
 
 Surface and Volume Properties
  Accessible surface: 742.66  Positive charged surface: 469.065  Negative charged surface: 273.595  Volume: 427.75
  Hydrophobic surface: 613.79  Hydrophilic surface: 128.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00484343
BACHEM-ZINC02567646