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CHEMDIV-ZINC06769864

 MMsINC code: MMs01018736
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(N(CC)CC)c1cnc(nc1C1CCNCC1)-c1ccccc1
InChI:   InChI=1/C20H26N4O/c1-3-24(4-2)20(25)17-14-22-19(16-8-6-5-7-9-16)23-18(17)15-10-12-21-13-11-15/h5-9,14-15,21H,3-4,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -4.04979  SlogP: 3.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13599  Sterimol/B1: 2.19228  Sterimol/B2: 3.445  Sterimol/B3: 6.03028
  Sterimol/B4: 8.16572  Sterimol/L: 16.3196 
 
 Surface and Volume Properties
  Accessible surface: 617.106  Positive charged surface: 431.471  Negative charged surface: 179.14  Volume: 349.25
  Hydrophobic surface: 511.766  Hydrophilic surface: 105.34
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01018737
CHEMDIV-ZINC06769864