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CHEMDIV-ZINC06772791

 MMsINC code: MMs01020392
Type: Neutral
Formula: C21H26ClN5O
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCCN(CC)CC)C)C
InChI:   InChI=1/C21H26ClN5O/c1-5-26(6-2)12-11-23-21(28)16-13-14(3)24-20-19(16)15(4)25-27(20)18-10-8-7-9-17(18)22/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.926 g/mol  logS: -5.4239  SlogP: 3.76234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568301  Sterimol/B1: 2.11472  Sterimol/B2: 5.23341  Sterimol/B3: 5.64527
  Sterimol/B4: 6.11912  Sterimol/L: 20.0529 
 
 Surface and Volume Properties
  Accessible surface: 706.312  Positive charged surface: 446.845  Negative charged surface: 254.136  Volume: 388.875
  Hydrophobic surface: 621.886  Hydrophilic surface: 84.426
 
 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


MMs01020393
CHEMDIV-ZINC06772791