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NCID-ZINC01708174

 MMsINC code: MMs02336100
Type: Neutral
Formula: C29H27N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc(N)cc(NC(c3ccccc3)c3ccccc3)c2nc1
InChI:   InChI=1/C29H27N5O3/c1-35-23-14-20(15-24(36-2)28(23)37-3)22-17-31-27-21(16-25(30)34-29(27)33-22)32-26(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,26H,1-3H3,(H3,30,32,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.567 g/mol  logS: -7.04628  SlogP: 5.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763251  Sterimol/B1: 3.24302  Sterimol/B2: 4.15393  Sterimol/B3: 5.90372
  Sterimol/B4: 9.33403  Sterimol/L: 19.7753 
 
 Surface and Volume Properties
  Accessible surface: 815.91  Positive charged surface: 581.236  Negative charged surface: 229.138  Volume: 473
  Hydrophobic surface: 663.039  Hydrophilic surface: 152.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.