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IBS-ZINC04090227

 MMsINC code: MMs01880382
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)C(NC(=O)c1ccccc1)C(C)C)C2C
InChI:   InChI=1/C24H30N2O4/c1-15(2)22(25-23(27)17-9-7-6-8-10-17)24(28)26-12-11-18-13-20(29-4)21(30-5)14-19(18)16(26)3/h6-10,13-16,22H,11-12H2,1-5H3,(H,25,27)/t16-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.70808  SlogP: 3.69957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585004  Sterimol/B1: 2.42921  Sterimol/B2: 2.50546  Sterimol/B3: 5.17357
  Sterimol/B4: 7.1421  Sterimol/L: 19.52 
 
 Surface and Volume Properties
  Accessible surface: 690.97  Positive charged surface: 478.086  Negative charged surface: 212.884  Volume: 408
  Hydrophobic surface: 576.802  Hydrophilic surface: 114.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.