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PUBCHEM-ZINC06074216

 MMsINC code: MMs03526911
Type: Neutral
Formula: C30H31N5O5
SMILES:   O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc(ccc1)C(=O)C)C(
=O)NC(C)(C)C)C
InChI:   InChI=1/C30H31N5O5/c1-19(36)22-9-8-10-23(17-22)35(26(37)18-34-25-12-7-6-11-24(25)32-33-34)27(28(38)31-30(2,3)4)20-13-15-21(16-14-20)29(39)40-5/h6-17,27H,18H2,1-5H3,(H,31,38)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.608 g/mol  logS: -6.55721  SlogP: 4.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119988  Sterimol/B1: 2.29121  Sterimol/B2: 4.37592  Sterimol/B3: 4.51675
  Sterimol/B4: 12.5914  Sterimol/L: 19.3032 
 
 Surface and Volume Properties
  Accessible surface: 821.153  Positive charged surface: 508.911  Negative charged surface: 312.242  Volume: 511.75
  Hydrophobic surface: 619.994  Hydrophilic surface: 201.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.