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CHEMDIV-ZINC06721483

 MMsINC code: MMs01001083
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1cc(cc(OC)c1O)CNc1ncc(n1CCCC)-c1ccc(OCC)cc1
InChI:   InChI=1/C24H31N3O4/c1-5-7-12-27-20(18-8-10-19(11-9-18)31-6-2)16-26-24(27)25-15-17-13-21(29-3)23(28)22(14-17)30-4/h8-11,13-14,16,28H,5-7,12,15H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.60499  SlogP: 5.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080786  Sterimol/B1: 2.19678  Sterimol/B2: 4.21633  Sterimol/B3: 5.1722
  Sterimol/B4: 8.89847  Sterimol/L: 20.8509 
 
 Surface and Volume Properties
  Accessible surface: 774.107  Positive charged surface: 593.119  Negative charged surface: 180.988  Volume: 428.625
  Hydrophobic surface: 621.463  Hydrophilic surface: 152.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.