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AURORAFEINCHEMIE-ZINC04090101

 MMsINC code: MMs00468500
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C(=O)c1ccccc1NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C
InChI:   InChI=1/C21H21N3O5/c1-28-19(25)15-8-4-6-10-17(15)23-21(27)24-18(20(26)29-2)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,11H2,1-2H3,(H2,23,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.33736  SlogP: 2.86027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179229  Sterimol/B1: 2.45352  Sterimol/B2: 6.11068  Sterimol/B3: 6.35106
  Sterimol/B4: 6.94609  Sterimol/L: 16.6283 
 
 Surface and Volume Properties
  Accessible surface: 689.994  Positive charged surface: 458.12  Negative charged surface: 227.727  Volume: 367
  Hydrophobic surface: 552.072  Hydrophilic surface: 137.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.