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IBS-ZINC00703330

 MMsINC code: MMs01757113
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1ncccc1
InChI:   InChI=1/C23H22N4O4/c1-31-17-7-4-6-16(14-17)21(28)19-20(18-8-2-3-9-25-18)27(23(30)22(19)29)12-5-11-26-13-10-24-15-26/h2-4,6-10,13-15,20,29H,5,11-12H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.3021  SlogP: 3.3172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907807  Sterimol/B1: 3.64815  Sterimol/B2: 4.44825  Sterimol/B3: 4.74828
  Sterimol/B4: 6.41153  Sterimol/L: 19.3377 
 
 Surface and Volume Properties
  Accessible surface: 682.685  Positive charged surface: 476.46  Negative charged surface: 206.225  Volume: 395.875
  Hydrophobic surface: 530.493  Hydrophilic surface: 152.192
 
 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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Ions/Tautomers related molecules


MMs01757114
IBS-ZINC00703330


MMs01757116
IBS-ZINC00703330


MMs01757115
IBS-ZINC00703330