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NIH-ZINC06530400

 MMsINC code: MMs02538962
Type: Neutral
Formula: C21H26ClN5O3
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1CN1CC(OC(C1)C)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H26ClN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-5-7-16(22)8-6-15/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.924 g/mol  logS: -3.83969  SlogP: 3.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144386  Sterimol/B1: 3.67477  Sterimol/B2: 4.76034  Sterimol/B3: 6.28313
  Sterimol/B4: 8.01577  Sterimol/L: 15.7218 
 
 Surface and Volume Properties
  Accessible surface: 663.529  Positive charged surface: 450.483  Negative charged surface: 213.046  Volume: 397.625
  Hydrophobic surface: 532.775  Hydrophilic surface: 130.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02538963
NIH-ZINC06530400