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CHEMBRIDGE-ZINC00448290

 MMsINC code: MMs00617940
Type: Neutral
Formula: C21H24N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(c1)-c1c(N2CCN(CC)CC)cccc1
InChI:   InChI=1/C21H24N4O/c1-3-23(4-2)13-14-24-19-7-5-6-8-20(19)25-15-18(22-21(24)25)16-9-11-17(26)12-10-16/h5-12,15,26H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.00002  SlogP: 4.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460038  Sterimol/B1: 2.35003  Sterimol/B2: 3.67411  Sterimol/B3: 4.54933
  Sterimol/B4: 9.61916  Sterimol/L: 17.2213 
 
 Surface and Volume Properties
  Accessible surface: 635.592  Positive charged surface: 410.376  Negative charged surface: 225.216  Volume: 355.875
  Hydrophobic surface: 501.259  Hydrophilic surface: 134.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00617941
CHEMBRIDGE-ZINC00448290