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PUBCHEM-ZINC04212170

 MMsINC code: MMs03101470
Type: Neutral
Formula: C28H30N4O3
SMILES:   o1c(ccc1C)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCN(CC1)c1ccc(OC)c
c1
InChI:   InChI=1/C28H30N4O3/c1-19-5-11-25(20(2)17-19)32-26(18-24(29-32)27-12-6-21(3)35-27)28(33)31-15-13-30(14-16-31)22-7-9-23(34-4)10-8-22/h5-12,17-18H,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.573 g/mol  logS: -6.56323  SlogP: 5.02856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609206  Sterimol/B1: 2.04414  Sterimol/B2: 2.55727  Sterimol/B3: 5.64042
  Sterimol/B4: 14.7888  Sterimol/L: 18.8879 
 
 Surface and Volume Properties
  Accessible surface: 801.134  Positive charged surface: 526.821  Negative charged surface: 274.313  Volume: 464.375
  Hydrophobic surface: 737.75  Hydrophilic surface: 63.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.