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CHEMDIV-ZINC06772795

 MMsINC code: MMs01020398
Type: Neutral
Formula: C21H24ClN5O
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCCN1CCCC1)C)C
InChI:   InChI=1/C21H24ClN5O/c1-14-13-16(21(28)23-9-12-26-10-5-6-11-26)19-15(2)25-27(20(19)24-14)18-8-4-3-7-17(18)22/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.91 g/mol  logS: -5.32186  SlogP: 3.51634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372551  Sterimol/B1: 1.98723  Sterimol/B2: 3.36603  Sterimol/B3: 3.84492
  Sterimol/B4: 9.09373  Sterimol/L: 20.5922 
 
 Surface and Volume Properties
  Accessible surface: 686.958  Positive charged surface: 445.624  Negative charged surface: 236.217  Volume: 379.75
  Hydrophobic surface: 639.922  Hydrophilic surface: 47.036
 
 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


MMs01020399
CHEMDIV-ZINC06772795