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PUBCHEM-ZINC03731937

 MMsINC code: MMs03061218
Type: Neutral
Formula: C21H27ClN2O2
SMILES:   Clc1cc(cc(C2NCCc3c2ccc(OCCN(C)C)c3)c1OC)C
InChI:   InChI=1/C21H27ClN2O2/c1-14-11-18(21(25-4)19(22)12-14)20-17-6-5-16(26-10-9-24(2)3)13-15(17)7-8-23-20/h5-6,11-13,20,23H,7-10H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.912 g/mol  logS: -4.28401  SlogP: 3.92799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14814  Sterimol/B1: 2.33171  Sterimol/B2: 5.46321  Sterimol/B3: 6.35197
  Sterimol/B4: 8.35177  Sterimol/L: 16.8425 
 
 Surface and Volume Properties
  Accessible surface: 662.03  Positive charged surface: 484.575  Negative charged surface: 177.454  Volume: 372
  Hydrophobic surface: 640.358  Hydrophilic surface: 21.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03061219
PUBCHEM-ZINC03731937