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PUBCHEM-ZINC05599707

 MMsINC code: MMs03319733
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2c(n(nc2)CCN(C)C)cc1
InChI:   InChI=1/C21H26N4O4/c1-24(2)8-9-25-17-7-6-16(10-15(17)13-22-25)23-21(26)14-11-18(27-3)20(29-5)19(12-14)28-4/h6-7,10-13H,8-9H2,1-5H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.58063  SlogP: 3.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395037  Sterimol/B1: 3.55456  Sterimol/B2: 3.99157  Sterimol/B3: 4.35833
  Sterimol/B4: 7.55478  Sterimol/L: 20.9634 
 
 Surface and Volume Properties
  Accessible surface: 708.947  Positive charged surface: 580.05  Negative charged surface: 123.786  Volume: 388.625
  Hydrophobic surface: 632.793  Hydrophilic surface: 76.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03319734
PUBCHEM-ZINC05599707