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PEAKDALE-ZINC01736588

 MMsINC code: MMs02614166
Type: Tautomer
Formula: C23H24N6
SMILES:   n1c(cc(nc1C)NCCCn1ccnc1)-c1cc(cnc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H24N6/c1-17-4-6-19(7-5-17)20-12-21(15-25-14-20)22-13-23(28-18(2)27-22)26-8-3-10-29-11-9-24-16-29/h4-7,9,11-16H,3,8,10H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -4.91943  SlogP: 4.78754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127162  Sterimol/B1: 3.47796  Sterimol/B2: 3.74027  Sterimol/B3: 4.42606
  Sterimol/B4: 6.97585  Sterimol/L: 23.0738 
 
 Surface and Volume Properties
  Accessible surface: 716.389  Positive charged surface: 488.353  Negative charged surface: 212.105  Volume: 391.625
  Hydrophobic surface: 601.381  Hydrophilic surface: 115.008
 
 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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Parent related molecule:


MMs02614165
PEAKDALE-ZINC01736588