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COMGENEX-ZINC04606757

 MMsINC code: MMs01151627
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C(N(CC(C)C)CC(=O)NCC(=O)Nc1cc(ccc1)C)CCc1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-18(2)16-27(24(30)13-12-20-9-5-4-6-10-20)17-23(29)25-15-22(28)26-21-11-7-8-19(3)14-21/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.74208  SlogP: 3.16709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289558  Sterimol/B1: 3.26837  Sterimol/B2: 3.50451  Sterimol/B3: 3.5207
  Sterimol/B4: 8.33327  Sterimol/L: 22.9032 
 
 Surface and Volume Properties
  Accessible surface: 770.725  Positive charged surface: 491.438  Negative charged surface: 279.288  Volume: 417.25
  Hydrophobic surface: 615.947  Hydrophilic surface: 154.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.