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CHEMBLOCK-ZINC04625987

 MMsINC code: MMs00565869
Type: Neutral
Formula: C24H32N4O2
SMILES:   O(CC)c1ccc(cc1OC)CNc1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C24H32N4O2/c1-3-30-22-12-11-19(17-23(22)29-2)18-25-24-26-20-9-5-6-10-21(20)28(24)16-15-27-13-7-4-8-14-27/h5-6,9-12,17H,3-4,7-8,13-16,18H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.9447  SlogP: 5.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123722  Sterimol/B1: 2.43283  Sterimol/B2: 6.90002  Sterimol/B3: 7.10036
  Sterimol/B4: 7.34658  Sterimol/L: 18.5287 
 
 Surface and Volume Properties
  Accessible surface: 752.78  Positive charged surface: 569.244  Negative charged surface: 183.535  Volume: 418.125
  Hydrophobic surface: 679.075  Hydrophilic surface: 73.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00565870
CHEMBLOCK-ZINC04625987