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OTAVA-ZINC05009095

 MMsINC code: MMs02586392
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1cc2c(ncc(C(O)=O)c2Nc2ccc(N3CCC(CC3)C)cc2)cc1
InChI:   InChI=1/C22H22ClN3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-21-18-12-15(23)2-7-20(18)24-13-19(21)22(27)28/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.49421  SlogP: 5.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101965  Sterimol/B1: 2.86383  Sterimol/B2: 5.51564  Sterimol/B3: 5.69213
  Sterimol/B4: 6.82293  Sterimol/L: 16.9903 
 
 Surface and Volume Properties
  Accessible surface: 645.927  Positive charged surface: 403.219  Negative charged surface: 239.523  Volume: 368.125
  Hydrophobic surface: 498.315  Hydrophilic surface: 147.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02586393
OTAVA-ZINC05009095