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IBS-ZINC02586868

 MMsINC code: MMs01869530
Type: Tautomer
Formula: C23H25N3O5
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCCN(C)C)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H25N3O5/c1-25(2)13-4-14-26-19(15-5-7-17(8-6-15)23(30)31-3)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,28H,4,13-14H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -3.08585  SlogP: 2.4937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219167  Sterimol/B1: 3.41967  Sterimol/B2: 4.29345  Sterimol/B3: 6.38593
  Sterimol/B4: 10.1041  Sterimol/L: 16.6474 
 
 Surface and Volume Properties
  Accessible surface: 716.988  Positive charged surface: 534.123  Negative charged surface: 182.865  Volume: 407
  Hydrophobic surface: 552.762  Hydrophilic surface: 164.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01869529
IBS-ZINC02586868