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CHEMDIV-ZINC06942009

 MMsINC code: MMs01066443
Type: Neutral
Formula: C25H34N2O4
SMILES:   O(CC)c1ccc(NC(=O)C2CCC(CC2)Cn2c(C)c(cc2C)C(OCC)=O)cc1
InChI:   InChI=1/C25H34N2O4/c1-5-30-22-13-11-21(12-14-22)26-24(28)20-9-7-19(8-10-20)16-27-17(3)15-23(18(27)4)25(29)31-6-2/h11-15,19-20H,5-10,16H2,1-4H3,(H,26,28)/t19-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -4.22058  SlogP: 5.39184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567736  Sterimol/B1: 3.8981  Sterimol/B2: 4.53253  Sterimol/B3: 4.9976
  Sterimol/B4: 7.78632  Sterimol/L: 22.9839 
 
 Surface and Volume Properties
  Accessible surface: 774.694  Positive charged surface: 542.647  Negative charged surface: 232.047  Volume: 434
  Hydrophobic surface: 645.813  Hydrophilic surface: 128.881
 
 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.