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CHEMBRIDGE-ZINC02861038

 MMsINC code: MMs00728360
Type: Tautomer
Formula: C21H28N4
SMILES:   n1c2c(n(CCCCC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C21H28N4/c1-4-5-8-15-25-20-10-7-6-9-19(20)23-21(25)22-16-17-11-13-18(14-12-17)24(2)3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -5.35152  SlogP: 5.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636185  Sterimol/B1: 2.22422  Sterimol/B2: 3.53274  Sterimol/B3: 3.69745
  Sterimol/B4: 11.5127  Sterimol/L: 17.8684 
 
 Surface and Volume Properties
  Accessible surface: 673.691  Positive charged surface: 495.206  Negative charged surface: 178.485  Volume: 361
  Hydrophobic surface: 612.615  Hydrophilic surface: 61.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00728359
CHEMBRIDGE-ZINC02861038