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IBS-ZINC01451553

 MMsINC code: MMs01768866
Type: Tautomer
Formula: C23H23N3O4
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1ncccc1)cccc2
InChI:   InChI=1/C23H23N3O4/c1-25(2)12-7-13-26-20(16-9-5-6-11-24-16)19(22(28)23(26)29)21(27)18-14-15-8-3-4-10-17(15)30-18/h3-6,8-11,14,20,27H,7,12-13H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.45529  SlogP: 3.2967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988992  Sterimol/B1: 3.99594  Sterimol/B2: 4.67384  Sterimol/B3: 5.16715
  Sterimol/B4: 6.2359  Sterimol/L: 16.9472 
 
 Surface and Volume Properties
  Accessible surface: 653.272  Positive charged surface: 453.973  Negative charged surface: 195.48  Volume: 384.25
  Hydrophobic surface: 528.338  Hydrophilic surface: 124.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01768863
IBS-ZINC01451553