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ASINEX-ZINC00906312

 MMsINC code: MMs00215129
Type: Neutral
Formula: C23H23N3O6
SMILES:   o1cccc1C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C23H23N3O6/c1-30-15-6-7-16(18(13-15)31-2)20-19(21(27)17-5-3-12-32-17)22(28)23(29)26(20)10-4-9-25-11-8-24-14-25/h3,5-8,11-14,19-20H,4,9-10H2,1-2H3/t19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.452 g/mol  logS: -4.10761  SlogP: 2.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237185  Sterimol/B1: 2.41329  Sterimol/B2: 4.84113  Sterimol/B3: 5.81281
  Sterimol/B4: 12.5841  Sterimol/L: 16.1466 
 
 Surface and Volume Properties
  Accessible surface: 717.345  Positive charged surface: 476.593  Negative charged surface: 240.752  Volume: 404
  Hydrophobic surface: 568.717  Hydrophilic surface: 148.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00215131
ASINEX-ZINC00906312


MMs00215130
ASINEX-ZINC00906312


MMs00215132
ASINEX-ZINC00906312