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ANALYTICONDISCOVERY-ZINC04236051

 MMsINC code: MMs00031808
Type: Neutral
Formula: C21H20N4O5
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CN)C2=O)cc1
InChI:   InChI=1/C21H20N4O5/c22-9-19(26)24-5-6-25-16(10-24)20(27)23-15-3-1-12(7-14(15)21(25)28)13-2-4-17-18(8-13)30-11-29-17/h1-4,7-8,16H,5-6,9-11,22H2,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -4.06421  SlogP: 0.6461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319544  Sterimol/B1: 3.12578  Sterimol/B2: 3.12824  Sterimol/B3: 4.10654
  Sterimol/B4: 6.52661  Sterimol/L: 21.2008 
 
 Surface and Volume Properties
  Accessible surface: 634.578  Positive charged surface: 414.503  Negative charged surface: 209.003  Volume: 360.25
  Hydrophobic surface: 392.394  Hydrophilic surface: 242.184
 
 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: 0
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Ions/Tautomers related molecules


MMs00031809
ANALYTICONDISCOVERY-ZINC04236051