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NCID-ZINC04366780

 MMsINC code: MMs02384301
Type: Ionized
Formula: C29H26N5O4-
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C([O-])C1n1c2ncnc(N)
c2nc1
InChI:   InChI=1/C29H26N5O4/c30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,35H,16H2,(H2,30,31,32)/q-1/t22-,24-,25-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.558 g/mol  logS: -6.68308  SlogP: 3.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219694  Sterimol/B1: 2.52051  Sterimol/B2: 4.42555  Sterimol/B3: 7.78698
  Sterimol/B4: 9.76292  Sterimol/L: 18.4979 
 
 Surface and Volume Properties
  Accessible surface: 792.022  Positive charged surface: 487.119  Negative charged surface: 304.903  Volume: 476.625
  Hydrophobic surface: 565.509  Hydrophilic surface: 226.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02384300
NCID-ZINC04366780