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PUBCHEM-ZINC05807645

 MMsINC code: MMs03393823
Type: Neutral
Formula: C21H26ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CN(CC)CC)C)c2cc1
InChI:   InChI=1/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.912 g/mol  logS: -5.28075  SlogP: 5.1922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847732  Sterimol/B1: 3.6234  Sterimol/B2: 4.59121  Sterimol/B3: 6.00593
  Sterimol/B4: 7.53782  Sterimol/L: 14.6052 
 
 Surface and Volume Properties
  Accessible surface: 617.251  Positive charged surface: 390.115  Negative charged surface: 219.738  Volume: 367.625
  Hydrophobic surface: 520.218  Hydrophilic surface: 97.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03393824
PUBCHEM-ZINC05807645