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NCID-ZINC05733226

 MMsINC code: MMs02491989
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(Cc1ccccc1)C1(C2N(C1=O)C(CN2C(OCc1ccccc1)=O)C(C)C)C
InChI:   InChI=1/C24H28N2O4/c1-17(2)20-14-25(23(28)29-15-18-10-6-4-7-11-18)21-24(3,22(27)26(20)21)30-16-19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3/t20-,21-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.71533  SlogP: 4.34  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282494  Sterimol/B1: 2.4379  Sterimol/B2: 3.68585  Sterimol/B3: 6.37541
  Sterimol/B4: 11.0818  Sterimol/L: 14.8759 
 
 Surface and Volume Properties
  Accessible surface: 720.192  Positive charged surface: 428.304  Negative charged surface: 279.407  Volume: 407.5
  Hydrophobic surface: 591.136  Hydrophilic surface: 129.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.