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NCID-ZINC01635140

 MMsINC code: MMs02278954
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1cc2Oc3c(cccc3C)C(NC(=O)CCN3CCCCC3)c2cc1
InChI:   InChI=1/C22H25ClN2O2/c1-15-6-5-7-18-21(17-9-8-16(23)14-19(17)27-22(15)18)24-20(26)10-13-25-11-3-2-4-12-25/h5-9,14,21H,2-4,10-13H2,1H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.27658  SlogP: 4.93122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028878  Sterimol/B1: 2.98662  Sterimol/B2: 3.73947  Sterimol/B3: 4.56642
  Sterimol/B4: 8.80534  Sterimol/L: 18.0475 
 
 Surface and Volume Properties
  Accessible surface: 657.257  Positive charged surface: 415.439  Negative charged surface: 241.818  Volume: 370.625
  Hydrophobic surface: 626.188  Hydrophilic surface: 31.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02278955
NCID-ZINC01635140