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COMGENEX-ZINC04781750

 MMsINC code: MMs01160326
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(NCCC(c1ccccc1)c1ccccc1)C(NC(=O)CCCCCN)C(C)C
InChI:   InChI=1/C26H37N3O2/c1-20(2)25(29-24(30)16-10-5-11-18-27)26(31)28-19-17-23(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-4,6-9,12-15,20,23,25H,5,10-11,16-19,27H2,1-2H3,(H,28,31)(H,29,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -4.51862  SlogP: 3.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582465  Sterimol/B1: 2.31841  Sterimol/B2: 4.72718  Sterimol/B3: 6.54841
  Sterimol/B4: 7.23375  Sterimol/L: 23.3178 
 
 Surface and Volume Properties
  Accessible surface: 806.367  Positive charged surface: 561.055  Negative charged surface: 245.312  Volume: 448.125
  Hydrophobic surface: 638.668  Hydrophilic surface: 167.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01160327
COMGENEX-ZINC04781750