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COMGENEX-ZINC06663443

 MMsINC code: MMs01176586
Type: Neutral
Formula: C25H26N2O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)N(Cc1ncccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C25H26N2O3/c1-19(10-11-20-7-3-2-4-8-20)27(18-22-9-5-6-14-26-22)25(28)21-12-13-23-24(17-21)30-16-15-29-23/h2-9,12-14,17,19H,10-11,15-16,18H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -4.69565  SlogP: 4.78287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169648  Sterimol/B1: 2.88622  Sterimol/B2: 4.14179  Sterimol/B3: 6.27802
  Sterimol/B4: 8.96376  Sterimol/L: 15.6931 
 
 Surface and Volume Properties
  Accessible surface: 674.388  Positive charged surface: 444.294  Negative charged surface: 230.094  Volume: 399
  Hydrophobic surface: 608.972  Hydrophilic surface: 65.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.