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PUBCHEM-ZINC05583953

 MMsINC code: MMs03314235
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H25N3O4/c1-16-2-4-18(5-3-16)21(27)19-20(17-6-8-24-9-7-17)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h2-9,19-20H,10-15H2,1H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.859 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: 0.1091  Sterimol/B1: 3.16018  Sterimol/B2: 3.52773  Sterimol/B3: 6.15644
  Sterimol/B4: 7.5515  Sterimol/L: 18.2126 
 
 Surface and Volume Properties
  Accessible surface: 660.169  Positive charged surface: 474.007  Negative charged surface: 186.163  Volume: 397.875
  Hydrophobic surface: 507.557  Hydrophilic surface: 152.612
 
 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:


MMs03314234
PUBCHEM-ZINC05583953