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COMGENEX-ZINC06683273

 MMsINC code: MMs01181435
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(CN(C(=O)C1CCc2c(C1)cccc2)Cc1cccnc1)C
InChI:   InChI=1/C25H33N3O3/c1-18(27-24(30)31-25(2,3)4)16-28(17-19-8-7-13-26-15-19)23(29)22-12-11-20-9-5-6-10-21(20)14-22/h5-10,13,15,18,22H,11-12,14,16-17H2,1-4H3,(H,27,30)/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.01005  SlogP: 4.39484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130756  Sterimol/B1: 2.27229  Sterimol/B2: 5.54139  Sterimol/B3: 6.60902
  Sterimol/B4: 9.97688  Sterimol/L: 16.7374 
 
 Surface and Volume Properties
  Accessible surface: 724.651  Positive charged surface: 492.359  Negative charged surface: 232.291  Volume: 432.375
  Hydrophobic surface: 591.586  Hydrophilic surface: 133.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.