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COMGENEX-ZINC04417757

 MMsINC code: MMs01137506
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCCC1)C
InChI:   InChI=1/C25H33N3O3/c1-3-21(19-10-6-4-7-11-19)25(30)27-20-12-13-23(28-15-8-5-9-16-28)22(18-20)24(29)26-14-17-31-2/h4,6-7,10-13,18,21H,3,5,8-9,14-17H2,1-2H3,(H,26,29)(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.10366  SlogP: 4.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113202  Sterimol/B1: 2.2813  Sterimol/B2: 5.42724  Sterimol/B3: 7.55847
  Sterimol/B4: 9.18242  Sterimol/L: 16.6141 
 
 Surface and Volume Properties
  Accessible surface: 766.743  Positive charged surface: 578.096  Negative charged surface: 188.647  Volume: 432.75
  Hydrophobic surface: 676.017  Hydrophilic surface: 90.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.