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IBS-ZINC05306751

 MMsINC code: MMs01937738
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C1CCC(CC1)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C24H27N3O4/c1-30-18-11-12-22(31-2)21(13-18)26-23(28)17-9-7-16(8-10-17)14-27-15-25-20-6-4-3-5-19(20)24(27)29/h3-6,11-13,15-17H,7-10,14H2,1-2H3,(H,26,28)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.86766  SlogP: 4.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106716  Sterimol/B1: 2.12833  Sterimol/B2: 5.26333  Sterimol/B3: 5.89996
  Sterimol/B4: 6.86673  Sterimol/L: 19.5071 
 
 Surface and Volume Properties
  Accessible surface: 700.663  Positive charged surface: 510.024  Negative charged surface: 190.639  Volume: 404.375
  Hydrophobic surface: 604.223  Hydrophilic surface: 96.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.