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CHEMDIV-ZINC04800073

 MMsINC code: MMs00957827
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N(CCCC)C)c1ccc(OC)cc1
InChI:   InChI=1/C24H30N2O4/c1-5-6-15-25(2)24(28)21-16-22(27)26(18-9-13-20(30-4)14-10-18)23(21)17-7-11-19(29-3)12-8-17/h7-14,21,23H,5-6,15-16H2,1-4H3/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.24766  SlogP: 4.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102635  Sterimol/B1: 4.12205  Sterimol/B2: 4.34969  Sterimol/B3: 6.63412
  Sterimol/B4: 7.89367  Sterimol/L: 17.5074 
 
 Surface and Volume Properties
  Accessible surface: 715.981  Positive charged surface: 520.34  Negative charged surface: 195.641  Volume: 410.25
  Hydrophobic surface: 623.863  Hydrophilic surface: 92.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.