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PUBCHEM-ZINC04710181

 MMsINC code: MMs03161840
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C24H28N4O3/c1-4-26-13-15-27(16-14-26)24(29)23-17-22(18-5-9-20(30-2)10-6-18)25-28(23)19-7-11-21(31-3)12-8-19/h5-12,17H,4,13-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.60173  SlogP: 3.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677617  Sterimol/B1: 2.37186  Sterimol/B2: 3.28025  Sterimol/B3: 4.71855
  Sterimol/B4: 12.5833  Sterimol/L: 19.2376 
 
 Surface and Volume Properties
  Accessible surface: 731.596  Positive charged surface: 539.487  Negative charged surface: 192.109  Volume: 413.75
  Hydrophobic surface: 651.556  Hydrophilic surface: 80.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03161841
PUBCHEM-ZINC04710181