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PUBCHEM-ZINC04186605

MMsINC code: MMs03097223

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

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=240.894 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: 0.0666403  Sterimol/B1: 2.04189  Sterimol/B2: 3.39425  Sterimol/B3: 5.47937
  Sterimol/B4: 15.5244  Sterimol/L: 20.3133 
 
 Surface and Volume Properties
  Accessible surface: 849.336  Positive charged surface: 613.931  Negative charged surface: 235.404  Volume: 495.125
  Hydrophobic surface: 777.848  Hydrophilic surface: 71.488
 
 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.