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CHEMDIV-ZINC06876704

 MMsINC code: MMs01051774
Type: Neutral
Formula: C22H23ClN4O
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)c2[nH]nc(c2)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C22H23ClN4O/c1-15-3-4-17(13-16(15)2)20-14-21(25-24-20)22(28)27-11-9-26(10-12-27)19-7-5-18(23)6-8-19/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.906 g/mol  logS: -5.96188  SlogP: 4.30934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527209  Sterimol/B1: 2.90335  Sterimol/B2: 4.65853  Sterimol/B3: 5.17787
  Sterimol/B4: 5.3889  Sterimol/L: 20.7911 
 
 Surface and Volume Properties
  Accessible surface: 680.946  Positive charged surface: 381.908  Negative charged surface: 299.038  Volume: 374.875
  Hydrophobic surface: 582.295  Hydrophilic surface: 98.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.