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COMGENEX-ZINC04509289

 MMsINC code: MMs01143398
Type: Neutral
Formula: C26H32N2O3
SMILES:   o1c(ccc1CN(Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C26H32N2O3/c1-19(2)20(3)27-26(29)25-14-13-24(31-25)18-28(16-21-9-6-5-7-10-21)17-22-11-8-12-23(15-22)30-4/h5-15,19-20H,16-18H2,1-4H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.95109  SlogP: 6.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207052  Sterimol/B1: 4.98392  Sterimol/B2: 5.42189  Sterimol/B3: 5.94611
  Sterimol/B4: 7.4326  Sterimol/L: 17.002 
 
 Surface and Volume Properties
  Accessible surface: 762.473  Positive charged surface: 501.446  Negative charged surface: 261.027  Volume: 436.375
  Hydrophobic surface: 638.814  Hydrophilic surface: 123.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01143399
COMGENEX-ZINC04509289