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CHEMDIV-ZINC06772798

 MMsINC code: MMs01020402
Type: Neutral
Formula: C21H24ClN5O
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)N1CCN(CC1)CC)C)C
InChI:   InChI=1/C21H24ClN5O/c1-4-25-9-11-26(12-10-25)21(28)16-13-14(2)23-20-19(16)15(3)24-27(20)18-8-6-5-7-17(18)22/h5-8,13H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.91 g/mol  logS: -5.13954  SlogP: 3.46844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529345  Sterimol/B1: 2.41131  Sterimol/B2: 3.5695  Sterimol/B3: 5.08364
  Sterimol/B4: 7.14809  Sterimol/L: 18.3683 
 
 Surface and Volume Properties
  Accessible surface: 661.622  Positive charged surface: 423.386  Negative charged surface: 234.044  Volume: 375.125
  Hydrophobic surface: 606.626  Hydrophilic surface: 54.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01020403
CHEMDIV-ZINC06772798