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FDA-ZINC00608261

 MMsINC code: MMs01725258
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(OC)cc1N
InChI:   InChI=1/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.25473  SlogP: 3.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823992  Sterimol/B1: 2.4234  Sterimol/B2: 3.63177  Sterimol/B3: 5.13266
  Sterimol/B4: 8.25418  Sterimol/L: 18.015 
 
 Surface and Volume Properties
  Accessible surface: 653.226  Positive charged surface: 440.99  Negative charged surface: 212.236  Volume: 357.125
  Hydrophobic surface: 559.875  Hydrophilic surface: 93.351
 
 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


MMs01725259
FDA-ZINC00608261