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COMGENEX-ZINC06712820

 MMsINC code: MMs01192106
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCc1cccnc1)CC(c1cc(ccc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H27N3O/c1-3-29-18-24(22-11-4-5-12-25(22)29)23(21-10-6-8-19(2)14-21)15-26(30)28-17-20-9-7-13-27-16-20/h4-14,16,18,23H,3,15,17H2,1-2H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -4.61166  SlogP: 5.73582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184252  Sterimol/B1: 2.36206  Sterimol/B2: 3.67442  Sterimol/B3: 8.1924
  Sterimol/B4: 8.20775  Sterimol/L: 17.4757 
 
 Surface and Volume Properties
  Accessible surface: 726.678  Positive charged surface: 482.113  Negative charged surface: 239.173  Volume: 413.75
  Hydrophobic surface: 645  Hydrophilic surface: 81.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.