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IBS-ZINC02368691

 MMsINC code: MMs01845363
Type: Neutral
Formula: C30H29N5O5
SMILES:   O(C)c1cc(ccc1OC)CCn1c2nc3c(nc2c(C(=O)Nc2ccc(cc2)C(OCC)=O)c1N
)cccc3
InChI:   InChI=1/C30H29N5O5/c1-4-40-30(37)19-10-12-20(13-11-19)32-29(36)25-26-28(34-22-8-6-5-7-21(22)33-26)35(27(25)31)16-15-18-9-14-23(38-2)24(17-18)39-3/h5-14,17H,4,15-16,31H2,1-3H3,(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.592 g/mol  logS: -7.18761  SlogP: 5.12197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256734  Sterimol/B1: 2.40722  Sterimol/B2: 4.91905  Sterimol/B3: 5.35174
  Sterimol/B4: 12.2447  Sterimol/L: 24.8396 
 
 Surface and Volume Properties
  Accessible surface: 906.109  Positive charged surface: 610.982  Negative charged surface: 295.126  Volume: 509.375
  Hydrophobic surface: 711.951  Hydrophilic surface: 194.158
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.