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CHEMDIV-ZINC06772794

 MMsINC code: MMs01020396
Type: Neutral
Formula: C22H27ClN6O
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCCN1CCN(CC1)C)C)C
InChI:   InChI=1/C22H27ClN6O/c1-15-14-17(22(30)24-8-9-28-12-10-27(3)11-13-28)20-16(2)26-29(21(20)25-15)19-7-5-4-6-18(19)23/h4-7,14H,8-13H2,1-3H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.952 g/mol  logS: -4.81621  SlogP: 2.66794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253074  Sterimol/B1: 2.08049  Sterimol/B2: 3.63505  Sterimol/B3: 3.80044
  Sterimol/B4: 8.95698  Sterimol/L: 22.1199 
 
 Surface and Volume Properties
  Accessible surface: 727.378  Positive charged surface: 507.989  Negative charged surface: 214.272  Volume: 407
  Hydrophobic surface: 680.121  Hydrophilic surface: 47.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01020397
CHEMDIV-ZINC06772794