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NCID-ZINC01635139

 MMsINC code: MMs02278952
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1cc2Oc3c(cccc3C)C(NC(=O)CCN(CC)CC)c2cc1
InChI:   InChI=1/C21H25ClN2O2/c1-4-24(5-2)12-11-19(25)23-20-16-10-9-15(22)13-18(16)26-21-14(3)7-6-8-17(20)21/h6-10,13,20H,4-5,11-12H2,1-3H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.17685  SlogP: 4.78712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717351  Sterimol/B1: 2.15183  Sterimol/B2: 4.44934  Sterimol/B3: 6.34645
  Sterimol/B4: 8.98673  Sterimol/L: 16.8332 
 
 Surface and Volume Properties
  Accessible surface: 660.945  Positive charged surface: 396.921  Negative charged surface: 264.024  Volume: 363.375
  Hydrophobic surface: 582.626  Hydrophilic surface: 78.319
 
 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


MMs02278953
NCID-ZINC01635139