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NCID-ZINC01579838

 MMsINC code: MMs02237562
Type: Ionized
Formula: C24H26N3O5-
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[
O-]
InChI:   InChI=1/C24H27N3O5/c1-15(2)21(27-24(31)32-14-16-8-4-3-5-9-16)22(28)26-20(23(29)30)12-17-13-25-19-11-7-6-10-18(17)19/h3-11,13,15,20-21,25H,12,14H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -4.88671  SlogP: 2.16247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131976  Sterimol/B1: 2.51123  Sterimol/B2: 3.58642  Sterimol/B3: 4.78833
  Sterimol/B4: 9.81513  Sterimol/L: 17.6909 
 
 Surface and Volume Properties
  Accessible surface: 679.754  Positive charged surface: 399.556  Negative charged surface: 277.14  Volume: 421.375
  Hydrophobic surface: 475.204  Hydrophilic surface: 204.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02237561
NCID-ZINC01579838