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PUBCHEM-ZINC04037768

 MMsINC code: MMs03087937
Type: Neutral
Formula: C25H29N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCCO)C(=O)c2[nH]nc(c12)-c1cc(cc(C)c1
O)C
InChI:   InChI=1/C25H29N3O6/c1-13-9-14(2)23(30)16(10-13)20-19-21(27-26-20)25(31)28(7-6-8-29)22(19)15-11-17(32-3)24(34-5)18(12-15)33-4/h9-12,22,29-30H,6-8H2,1-5H3,(H,26,27)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=154.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.522 g/mol  logS: -4.72227  SlogP: 3.44804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27453  Sterimol/B1: 2.56871  Sterimol/B2: 4.04218  Sterimol/B3: 7.77958
  Sterimol/B4: 8.53959  Sterimol/L: 16.8979 
 
 Surface and Volume Properties
  Accessible surface: 704.045  Positive charged surface: 539.415  Negative charged surface: 164.63  Volume: 439.75
  Hydrophobic surface: 500.91  Hydrophilic surface: 203.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.