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COMGENEX-ZINC06769039

 MMsINC code: MMs01202510
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(N(CC1C2CC(C1)C=C2)C1CCCc2c1cccc2)c1cc2c(nc1)cccc2
InChI:   InChI=1/C28H28N2O/c31-28(23-16-22-7-2-4-10-26(22)29-17-23)30(18-24-15-19-12-13-21(24)14-19)27-11-5-8-20-6-1-3-9-25(20)27/h1-4,6-7,9-10,12-13,16-17,19,21,24,27H,5,8,11,14-15,18H2/t19-,21+,24+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -6.10555  SlogP: 6.06227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226195  Sterimol/B1: 4.12962  Sterimol/B2: 4.27711  Sterimol/B3: 5.60352
  Sterimol/B4: 8.52285  Sterimol/L: 16.3206 
 
 Surface and Volume Properties
  Accessible surface: 669.558  Positive charged surface: 428.741  Negative charged surface: 234.85  Volume: 414.5
  Hydrophobic surface: 606.141  Hydrophilic surface: 63.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.