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ENAMINE-ZINC06882026

 MMsINC code: MMs01710555
Type: Ionized
Formula: C24H34N3O2+
SMILES:   O=C(NC(C(=O)NCc1ccccc1C[NH+](C)C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H33N3O2/c1-17(26-23(29)18-11-13-21(14-12-18)24(2,3)4)22(28)25-15-19-9-7-8-10-20(19)16-27(5)6/h7-14,17H,15-16H2,1-6H3,(H,25,28)(H,26,29)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.66533  SlogP: 2.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727746  Sterimol/B1: 2.12448  Sterimol/B2: 3.65452  Sterimol/B3: 4.66367
  Sterimol/B4: 8.8605  Sterimol/L: 19.8003 
 
 Surface and Volume Properties
  Accessible surface: 710.036  Positive charged surface: 501.985  Negative charged surface: 208.05  Volume: 426.5
  Hydrophobic surface: 543.579  Hydrophilic surface: 166.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01710554
ENAMINE-ZINC06882026