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CHEMBRIDGE-ZINC01249883

 MMsINC code: MMs00693575
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C23H32N4O3/c1-6-26(7-2)12-13-27-19-11-9-8-10-18(19)25-23(27)24-16-17-14-20(28-3)22(30-5)21(15-17)29-4/h8-11,14-15H,6-7,12-13,16H2,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -4.56814  SlogP: 4.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167719  Sterimol/B1: 3.52678  Sterimol/B2: 4.78173  Sterimol/B3: 6.23042
  Sterimol/B4: 9.64699  Sterimol/L: 17.3952 
 
 Surface and Volume Properties
  Accessible surface: 755.487  Positive charged surface: 594.036  Negative charged surface: 161.451  Volume: 420.25
  Hydrophobic surface: 656.547  Hydrophilic surface: 98.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00693576
CHEMBRIDGE-ZINC01249883