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PUBCHEM-ZINC05099969

 MMsINC code: MMs03199986
Type: Neutral
Formula: C23H33N5O3
SMILES:   O(CCN(C(=O)c1ncc(nc1)C)CCC(=O)N(Cc1ccccc1)CCN(C)C)C
InChI:   InChI=1/C23H33N5O3/c1-19-16-25-21(17-24-19)23(30)27(14-15-31-4)11-10-22(29)28(13-12-26(2)3)18-20-8-6-5-7-9-20/h5-9,16-17H,10-15,18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -1.13198  SlogP: 2.12052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187773  Sterimol/B1: 2.28477  Sterimol/B2: 5.65359  Sterimol/B3: 7.5556
  Sterimol/B4: 8.25655  Sterimol/L: 17.731 
 
 Surface and Volume Properties
  Accessible surface: 772.2  Positive charged surface: 611.677  Negative charged surface: 160.524  Volume: 437.375
  Hydrophobic surface: 692.262  Hydrophilic surface: 79.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03199987
PUBCHEM-ZINC05099969