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CHEMDIV-ZINC06941958

 MMsINC code: MMs01066417
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2ccc(cc2)C(=O)C)c1C)C)CC
InChI:   InChI=1/C25H32N2O4/c1-5-31-25(30)23-14-16(2)27(17(23)3)15-19-6-8-21(9-7-19)24(29)26-22-12-10-20(11-13-22)18(4)28/h10-14,19,21H,5-9,15H2,1-4H3,(H,26,29)/t19-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -4.15526  SlogP: 5.19574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797422  Sterimol/B1: 2.21691  Sterimol/B2: 3.9716  Sterimol/B3: 5.16719
  Sterimol/B4: 8.93264  Sterimol/L: 21.6555 
 
 Surface and Volume Properties
  Accessible surface: 752.871  Positive charged surface: 498.004  Negative charged surface: 254.868  Volume: 426.875
  Hydrophobic surface: 615.509  Hydrophilic surface: 137.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.