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PHARMEK-ZINC04311045

 MMsINC code: MMs02624337
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2ccc(cc2)C)\C(=O)C1=O)c1cccnc
1
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/h2-8,15,20,27H,9-14H2,1H3/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -3.24336  SlogP: 0.82232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104814  Sterimol/B1: 2.86275  Sterimol/B2: 3.40683  Sterimol/B3: 5.32569
  Sterimol/B4: 8.30466  Sterimol/L: 17.4135 
 
 Surface and Volume Properties
  Accessible surface: 654.384  Positive charged surface: 465.574  Negative charged surface: 188.81  Volume: 396.125
  Hydrophobic surface: 493.548  Hydrophilic surface: 160.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02624332
PHARMEK-ZINC04311045