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NCID-ZINC05615955

 MMsINC code: MMs02480705
Type: Neutral
Formula: C27H32N2O4
SMILES:   O(Cc1ccccc1)c1cc(CC2N(CCc3c2cc(OC)c(OC)c3)C)c(N)cc1OC
InChI:   InChI=1/C27H32N2O4/c1-29-11-10-19-13-24(30-2)25(31-3)15-21(19)23(29)12-20-14-27(26(32-4)16-22(20)28)33-17-18-8-6-5-7-9-18/h5-9,13-16,23H,10-12,17,28H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.563 g/mol  logS: -4.95987  SlogP: 5.00714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173244  Sterimol/B1: 2.23915  Sterimol/B2: 4.06422  Sterimol/B3: 7.00929
  Sterimol/B4: 9.71409  Sterimol/L: 17.1504 
 
 Surface and Volume Properties
  Accessible surface: 706.319  Positive charged surface: 531.116  Negative charged surface: 175.203  Volume: 438.75
  Hydrophobic surface: 639.124  Hydrophilic surface: 67.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02480706
NCID-ZINC05615955