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PUBCHEM-ZINC04186321

 MMsINC code: MMs03097201
Type: Neutral
Formula: C30H32N4O4
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccc(OC)cc1)-c1cc
(ccc1)C
InChI:   InChI=1/C30H32N4O4/c1-21-6-5-7-23(18-21)34-28(20-27(31-34)26-13-12-25(37-3)19-29(26)38-4)30(35)33-16-14-32(15-17-33)22-8-10-24(36-2)11-9-22/h5-13,18-20H,14-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.61 g/mol  logS: -6.62268  SlogP: 4.83592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906301  Sterimol/B1: 2.04723  Sterimol/B2: 2.74648  Sterimol/B3: 7.12647
  Sterimol/B4: 14.228  Sterimol/L: 20.2844 
 
 Surface and Volume Properties
  Accessible surface: 850.68  Positive charged surface: 620.071  Negative charged surface: 230.609  Volume: 494.875
  Hydrophobic surface: 781.421  Hydrophilic surface: 69.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.