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PUBCHEM-ZINC03025387

 MMsINC code: MMs02981940
Type: Neutral
Formula: C21H23ClN4O2
SMILES:   Clc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCN2CCOCC2)ccc1
InChI:   InChI=1/C21H23ClN4O2/c1-15-24-19-13-16(21(27)23-7-8-25-9-11-28-12-10-25)5-6-20(19)26(15)18-4-2-3-17(22)14-18/h2-6,13-14H,7-12H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -4.58453  SlogP: 3.04932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283236  Sterimol/B1: 2.44178  Sterimol/B2: 3.43047  Sterimol/B3: 4.47773
  Sterimol/B4: 7.98801  Sterimol/L: 19.2713 
 
 Surface and Volume Properties
  Accessible surface: 684.933  Positive charged surface: 433.175  Negative charged surface: 251.758  Volume: 375.125
  Hydrophobic surface: 600.057  Hydrophilic surface: 84.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02981941
PUBCHEM-ZINC03025387