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PUBCHEM-ZINC00740428

 MMsINC code: MMs02735179
Type: Neutral
Formula: C30H30N4O5
SMILES:   O(C)c1cccc(OC)c1C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2nc3c(cccc3)c(OC
)c2)cc1
InChI:   InChI=1/C30H30N4O5/c1-37-25-9-6-10-26(38-2)28(25)29(35)31-20-11-13-21(14-12-20)33-15-17-34(18-16-33)30(36)24-19-27(39-3)22-7-4-5-8-23(22)32-24/h4-14,19H,15-18H2,1-3H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.593 g/mol  logS: -6.1582  SlogP: 4.4753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764896  Sterimol/B1: 2.07975  Sterimol/B2: 4.45418  Sterimol/B3: 6.51344
  Sterimol/B4: 9.25797  Sterimol/L: 22.378 
 
 Surface and Volume Properties
  Accessible surface: 859.39  Positive charged surface: 617.506  Negative charged surface: 235.821  Volume: 498.375
  Hydrophobic surface: 748.247  Hydrophilic surface: 111.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.