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ASINEX-ZINC04967574

 MMsINC code: MMs00416422
Type: Neutral
Formula: C19H23ClN4O2
SMILES:   Clc1cc(NC(=O)C2CCN(CC2)c2nc(cc(n2)C)C)ccc1OC
InChI:   InChI=1/C19H23ClN4O2/c1-12-10-13(2)22-19(21-12)24-8-6-14(7-9-24)18(25)23-15-4-5-17(26-3)16(20)11-15/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.872 g/mol  logS: -4.53363  SlogP: 3.61054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225225  Sterimol/B1: 2.36127  Sterimol/B2: 2.62146  Sterimol/B3: 3.77675
  Sterimol/B4: 7.5273  Sterimol/L: 20.1403 
 
 Surface and Volume Properties
  Accessible surface: 653.723  Positive charged surface: 446.63  Negative charged surface: 207.094  Volume: 352.75
  Hydrophobic surface: 588.225  Hydrophilic surface: 65.498
 
 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: no related molecules available.