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PUBCHEM-ZINC05593516

 MMsINC code: MMs03317341
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1N(c2cc(ccc2N2CCCCCC2)C(O)=O)C(=O)C2C1CC=CC2
InChI:   InChI=1/C21H24N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,9-10,13,15-16H,1-2,5-8,11-12H2,(H,26,27)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.80132  SlogP: 3.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1915  Sterimol/B1: 3.964  Sterimol/B2: 4.08654  Sterimol/B3: 5.32865
  Sterimol/B4: 6.88822  Sterimol/L: 14.6622 
 
 Surface and Volume Properties
  Accessible surface: 568.592  Positive charged surface: 371.477  Negative charged surface: 197.115  Volume: 348.75
  Hydrophobic surface: 385.196  Hydrophilic surface: 183.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03317342
PUBCHEM-ZINC05593516