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PUBCHEM-ZINC03731938

 MMsINC code: MMs03061220
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.202 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: 0.180805  Sterimol/B1: 2.09883  Sterimol/B2: 2.56823  Sterimol/B3: 8.2823
  Sterimol/B4: 8.4466  Sterimol/L: 16.2594 
 
 Surface and Volume Properties
  Accessible surface: 654.24  Positive charged surface: 490.473  Negative charged surface: 163.767  Volume: 371.125
  Hydrophobic surface: 618.502  Hydrophilic surface: 35.738
 
 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


MMs03061221
PUBCHEM-ZINC03731938