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CHEMDIV-ZINC06781434

 MMsINC code: MMs01021792
Type: Neutral
Formula: C20H23ClN4O3
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)NCC(N1CCOCC1)c1cccnc1
InChI:   InChI=1/C20H23ClN4O3/c21-17-5-3-15(4-6-17)12-23-19(26)20(27)24-14-18(16-2-1-7-22-13-16)25-8-10-28-11-9-25/h1-7,13,18H,8-12,14H2,(H,23,26)(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.882 g/mol  logS: -3.137  SlogP: 1.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463254  Sterimol/B1: 2.77501  Sterimol/B2: 2.8996  Sterimol/B3: 4.23765
  Sterimol/B4: 9.27978  Sterimol/L: 20.3931 
 
 Surface and Volume Properties
  Accessible surface: 681.721  Positive charged surface: 440.866  Negative charged surface: 240.855  Volume: 372.875
  Hydrophobic surface: 557.179  Hydrophilic surface: 124.542
 
 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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Ions/Tautomers related molecules


MMs01021793
CHEMDIV-ZINC06781434