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COMGENEX-ZINC04357862

 MMsINC code: MMs01132422
Type: Neutral
Formula: C26H40N2O
SMILES:   OCC(N(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C1CCCCC1)(C)C
InChI:   InChI=1/C26H40N2O/c1-25(2,3)22-15-13-21(14-16-22)18-27-17-9-12-24(27)19-28(26(4,5)20-29)23-10-7-6-8-11-23/h9,12-17,23,29H,6-8,10-11,18-20H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.619 g/mol  logS: -5.45698  SlogP: 6.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24638  Sterimol/B1: 3.95653  Sterimol/B2: 4.64303  Sterimol/B3: 5.74329
  Sterimol/B4: 8.28164  Sterimol/L: 14.2447 
 
 Surface and Volume Properties
  Accessible surface: 645.702  Positive charged surface: 455.798  Negative charged surface: 189.904  Volume: 431
  Hydrophobic surface: 510.973  Hydrophilic surface: 134.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01132423
COMGENEX-ZINC04357862