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PUBCHEM-ZINC06865044

 MMsINC code: MMs03883179
Type: Ionized
Formula: C20H26N3O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(NC(=O)c1cc2c(cc1)cccc2)CO
InChI:   InChI=1/C20H25N3O4/c24-14-18(20(26)21-7-8-23-9-11-27-12-10-23)22-19(25)17-6-5-15-3-1-2-4-16(15)13-17/h1-6,13,18,24H,7-12,14H2,(H,21,26)(H,22,25)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -3.5439  SlogP: -1.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371939  Sterimol/B1: 2.87215  Sterimol/B2: 2.9523  Sterimol/B3: 5.1975
  Sterimol/B4: 5.73292  Sterimol/L: 21.6571 
 
 Surface and Volume Properties
  Accessible surface: 664.971  Positive charged surface: 460.943  Negative charged surface: 194.074  Volume: 363.625
  Hydrophobic surface: 516.381  Hydrophilic surface: 148.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03883178
PUBCHEM-ZINC06865044