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CHEMBRIDGE-ZINC01459759

 MMsINC code: MMs00694240
Type: Neutral
Formula: C23H28N6O
SMILES:   O(C)c1ccccc1Nc1nc(nc(n1)N)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H28N6O/c1-30-20-10-6-5-9-19(20)25-23-27-21(26-22(24)28-23)16-29-13-11-18(12-14-29)15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H3,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -5.52006  SlogP: 3.92707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583032  Sterimol/B1: 2.3556  Sterimol/B2: 3.09778  Sterimol/B3: 4.48862
  Sterimol/B4: 9.86896  Sterimol/L: 17.9027 
 
 Surface and Volume Properties
  Accessible surface: 723.27  Positive charged surface: 530.478  Negative charged surface: 192.793  Volume: 401
  Hydrophobic surface: 580.632  Hydrophilic surface: 142.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00694241
CHEMBRIDGE-ZINC01459759