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COMGENEX-ZINC04590302

 MMsINC code: MMs01150430
Type: Neutral
Formula: C26H46N2O2
SMILES:   O(CCCCNC(=O)C(N)C(CC)C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C26H46N2O2/c1-9-19(4)23(27)24(29)28-16-12-13-17-30-22-15-14-20(25(5,6)10-2)18-21(22)26(7,8)11-3/h14-15,18-19,23H,9-13,16-17,27H2,1-8H3,(H,28,29)/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.666 g/mol  logS: -7.70485  SlogP: 5.7104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364134  Sterimol/B1: 2.1895  Sterimol/B2: 4.69435  Sterimol/B3: 5.13323
  Sterimol/B4: 8.30141  Sterimol/L: 21.3191 
 
 Surface and Volume Properties
  Accessible surface: 791.957  Positive charged surface: 562.463  Negative charged surface: 229.494  Volume: 468.5
  Hydrophobic surface: 559.126  Hydrophilic surface: 232.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01150431
COMGENEX-ZINC04590302