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ASINEX-ZINC04315248

 MMsINC code: MMs00325157
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1ccc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C20H21ClN4O/c21-15-5-7-16(8-6-15)22-19(26)13-25-11-9-14(10-12-25)20-23-17-3-1-2-4-18(17)24-20/h1-8,14H,9-13H2,(H,22,26)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -4.72698  SlogP: 4.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296839  Sterimol/B1: 3.1135  Sterimol/B2: 3.35455  Sterimol/B3: 3.55932
  Sterimol/B4: 6.73953  Sterimol/L: 20.5584 
 
 Surface and Volume Properties
  Accessible surface: 644.791  Positive charged surface: 387.138  Negative charged surface: 257.653  Volume: 347.125
  Hydrophobic surface: 570.251  Hydrophilic surface: 74.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00325158
ASINEX-ZINC04315248