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COMGENEX-ZINC06713642

 MMsINC code: MMs01192468
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N(CC)CC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H28N2O3/c1-4-25(5-2)24(27)14-19(17-11-12-22-23(13-17)29-16-28-22)20-15-26(6-3)21-10-8-7-9-18(20)21/h7-13,15,19H,4-6,14,16H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.13151  SlogP: 5.0467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36483  Sterimol/B1: 2.3645  Sterimol/B2: 3.31299  Sterimol/B3: 8.24533
  Sterimol/B4: 9.13026  Sterimol/L: 15.3016 
 
 Surface and Volume Properties
  Accessible surface: 679.02  Positive charged surface: 465.275  Negative charged surface: 211.024  Volume: 397
  Hydrophobic surface: 547.812  Hydrophilic surface: 131.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.