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CHEMBLOCK-ZINC03075286

 MMsINC code: MMs00535222
Type: Neutral
Formula: C20H26N4O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNc1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C20H26N4O5/c1-5-24(6-2)11-12-29-19(27)14-7-9-15(10-8-14)21-13-16-17(25)22(3)20(28)23(4)18(16)26/h7-10,13,21H,5-6,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -3.12281  SlogP: 1.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261394  Sterimol/B1: 2.52569  Sterimol/B2: 4.54519  Sterimol/B3: 5.37433
  Sterimol/B4: 5.59458  Sterimol/L: 19.9856 
 
 Surface and Volume Properties
  Accessible surface: 700.256  Positive charged surface: 492.98  Negative charged surface: 207.276  Volume: 382.5
  Hydrophobic surface: 517.259  Hydrophilic surface: 182.997
 
 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: 1
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Ions/Tautomers related molecules


MMs00535223
CHEMBLOCK-ZINC03075286