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CHEMDIV-ZINC03044926

 MMsINC code: MMs00907432
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CCCC)C
InChI:   InChI=1/C26H33N3O2/c1-4-6-17-29(3)18-9-16-27-26(30)23-19-25(28-24-11-8-7-10-22(23)24)20-12-14-21(15-13-20)31-5-2/h7-8,10-15,19H,4-6,9,16-18H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.03618  SlogP: 5.1523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016839  Sterimol/B1: 2.31245  Sterimol/B2: 4.31885  Sterimol/B3: 6.8473
  Sterimol/B4: 10.5942  Sterimol/L: 20.4213 
 
 Surface and Volume Properties
  Accessible surface: 806.994  Positive charged surface: 561.711  Negative charged surface: 233.605  Volume: 438.75
  Hydrophobic surface: 695.281  Hydrophilic surface: 111.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00907433
CHEMDIV-ZINC03044926