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CHEMSTAR-ZINC04083798

 MMsINC code: MMs01100974
Type: Neutral
Formula: C22H23ClN4O2
SMILES:   Clc1ccc(cc1)Cn1cc(c2c1cccc2)\C=N\NC(=O)CN1CCOCC1
InChI:   InChI=1/C22H23ClN4O2/c23-19-7-5-17(6-8-19)14-27-15-18(20-3-1-2-4-21(20)27)13-24-25-22(28)16-26-9-11-29-12-10-26/h1-8,13,15H,9-12,14,16H2,(H,25,28)/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.905 g/mol  logS: -4.64572  SlogP: 3.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474401  Sterimol/B1: 2.69051  Sterimol/B2: 4.10119  Sterimol/B3: 5.1107
  Sterimol/B4: 7.93769  Sterimol/L: 20.4633 
 
 Surface and Volume Properties
  Accessible surface: 702.794  Positive charged surface: 441.605  Negative charged surface: 255.346  Volume: 389.125
  Hydrophobic surface: 596.629  Hydrophilic surface: 106.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01100975
CHEMSTAR-ZINC04083798