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ANALYTICONDISCOVERY-ZINC04260683

 MMsINC code: MMs00034697
Type: Ionized
Formula: C20H24N3O5-
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC2C1N(CC2)C(=O)CC(CC(=O)[O-])(C)C
InChI:   InChI=1/C20H25N3O5/c1-12-4-6-13(7-5-12)23-18(27)17-14(21-19(23)28)8-9-22(17)15(24)10-20(2,3)11-16(25)26/h4-7,14,17H,8-11H2,1-3H3,(H,21,28)(H,25,26)/p-1/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.428 g/mol  logS: -4.0018  SlogP: 0.57702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637797  Sterimol/B1: 2.28894  Sterimol/B2: 3.26998  Sterimol/B3: 4.1497
  Sterimol/B4: 8.2455  Sterimol/L: 19.0274 
 
 Surface and Volume Properties
  Accessible surface: 635.88  Positive charged surface: 396.544  Negative charged surface: 239.335  Volume: 362.5
  Hydrophobic surface: 423.141  Hydrophilic surface: 212.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00034696
ANALYTICONDISCOVERY-ZINC04260683