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COMGENEX-ZINC04720211

 MMsINC code: MMs01155395
Type: Neutral
Formula: C21H25ClN4O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCN(C)C)c1ccccc1OC
InChI:   InChI=1/C21H25ClN4O2/c1-25(2)11-10-23-21(27)12-17(16-6-4-5-7-19(16)28-3)18-13-24-20-9-8-15(22)14-26(18)20/h4-9,13-14,17H,10-12H2,1-3H3,(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.91 g/mol  logS: -3.27972  SlogP: 3.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140227  Sterimol/B1: 3.95211  Sterimol/B2: 4.78453  Sterimol/B3: 5.10128
  Sterimol/B4: 8.54914  Sterimol/L: 17.3008 
 
 Surface and Volume Properties
  Accessible surface: 689.69  Positive charged surface: 482.344  Negative charged surface: 207.345  Volume: 384.625
  Hydrophobic surface: 631.322  Hydrophilic surface: 58.368
 
 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


MMs01155396
COMGENEX-ZINC04720211