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PEAKDALE-ZINC01505932

 MMsINC code: MMs02613925
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCCC2)-c2cccnc2)CC1
InChI:   InChI=1/C24H25N5O2/c1-31-19-8-4-6-17(14-19)24(30)29-13-9-21-20(16-29)23(28-11-2-3-12-28)27-22(26-21)18-7-5-10-25-15-18/h4-8,10,14-15H,2-3,9,11-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -4.70152  SlogP: 3.61227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144544  Sterimol/B1: 2.37823  Sterimol/B2: 5.69211  Sterimol/B3: 6.17448
  Sterimol/B4: 6.80566  Sterimol/L: 18.2388 
 
 Surface and Volume Properties
  Accessible surface: 679.52  Positive charged surface: 506.088  Negative charged surface: 167.906  Volume: 400.5
  Hydrophobic surface: 591.209  Hydrophilic surface: 88.311
 
 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.