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PUBCHEM-ZINC06596117

 MMsINC code: MMs03814240
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC)c1ccccc1NC(=O)N1CCn2c(ccc2)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H27N3O4/c1-4-31-20-10-6-5-8-18(20)25-24(28)27-15-14-26-13-7-9-19(26)23(27)17-11-12-21(29-2)22(16-17)30-3/h5-13,16,23H,4,14-15H2,1-3H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.97534  SlogP: 4.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17491  Sterimol/B1: 3.75667  Sterimol/B2: 4.77408  Sterimol/B3: 6.37156
  Sterimol/B4: 7.74738  Sterimol/L: 16.7399 
 
 Surface and Volume Properties
  Accessible surface: 719.56  Positive charged surface: 521.722  Negative charged surface: 197.838  Volume: 409.5
  Hydrophobic surface: 630.113  Hydrophilic surface: 89.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.