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PEAKDALE-ZINC01505532

 MMsINC code: MMs02613883
Type: Neutral
Formula: C24H22N6O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C24H22N6O/c25-15-17-4-3-5-19(14-17)24(31)30-13-8-21-20(16-30)23(29-11-1-2-12-29)28-22(27-21)18-6-9-26-10-7-18/h3-7,9-10,14H,1-2,8,11-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.481 g/mol  logS: -5.00207  SlogP: 3.47535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139016  Sterimol/B1: 3.93278  Sterimol/B2: 4.84919  Sterimol/B3: 5.96383
  Sterimol/B4: 6.79817  Sterimol/L: 17.1508 
 
 Surface and Volume Properties
  Accessible surface: 671.048  Positive charged surface: 461.075  Negative charged surface: 204.446  Volume: 392.875
  Hydrophobic surface: 514.862  Hydrophilic surface: 156.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.