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PHARMEK-ZINC04311045

 MMsINC code: MMs02624338
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N3O4/c1-16-4-6-17(7-5-16)21(27)19-20(18-3-2-8-24-15-18)26(23(29)22(19)28)10-9-25-11-13-30-14-12-25/h2-8,15,19-20H,9-14H2,1H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -3.1417  SlogP: 0.35212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945359  Sterimol/B1: 3.06782  Sterimol/B2: 3.90823  Sterimol/B3: 5.06754
  Sterimol/B4: 7.19246  Sterimol/L: 18.2679 
 
 Surface and Volume Properties
  Accessible surface: 657.999  Positive charged surface: 458.256  Negative charged surface: 199.743  Volume: 397.875
  Hydrophobic surface: 507.42  Hydrophilic surface: 150.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02624332
PHARMEK-ZINC04311045