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PUBCHEM-ZINC04717880

 MMsINC code: MMs03162819
Type: Neutral
Formula: C23H31N5O3
SMILES:   O1CCN(CC1)CCNC(=O)CCN(C(=O)c1ncc(nc1)C)CCc1ccccc1
InChI:   InChI=1/C23H31N5O3/c1-19-17-26-21(18-25-19)23(30)28(10-7-20-5-3-2-4-6-20)11-8-22(29)24-9-12-27-13-15-31-16-14-27/h2-6,17-18H,7-16H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -1.44828  SlogP: 1.30839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377779  Sterimol/B1: 2.28469  Sterimol/B2: 3.15229  Sterimol/B3: 3.72209
  Sterimol/B4: 12.2993  Sterimol/L: 20.4137 
 
 Surface and Volume Properties
  Accessible surface: 760.135  Positive charged surface: 568.408  Negative charged surface: 191.726  Volume: 423.375
  Hydrophobic surface: 658.517  Hydrophilic surface: 101.618
 
 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


MMs03162820
PUBCHEM-ZINC04717880