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PUBCHEM-ZINC06124417

 MMsINC code: MMs03549439
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C25H29N3O2/c1-2-19-8-10-20(11-9-19)24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.87062  SlogP: 2.49917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263334  Sterimol/B1: 2.31362  Sterimol/B2: 2.85006  Sterimol/B3: 3.9531
  Sterimol/B4: 12.4013  Sterimol/L: 18.9819 
 
 Surface and Volume Properties
  Accessible surface: 750.871  Positive charged surface: 533.858  Negative charged surface: 208.641  Volume: 417.875
  Hydrophobic surface: 632.466  Hydrophilic surface: 118.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03549438
PUBCHEM-ZINC06124417