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PUBCHEM-ZINC04190074

 MMsINC code: MMs03097759
Type: Neutral
Formula: C29H29N5O6
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccc(OC)cc1)-c1cc
c([N+](=O)[O-])cc1
InChI:   InChI=1/C29H29N5O6/c1-38-23-10-8-20(9-11-23)31-14-16-32(17-15-31)29(35)27-19-26(25-13-12-24(39-2)18-28(25)40-3)30-33(27)21-4-6-22(7-5-21)34(36)37/h4-13,18-19H,14-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.58 g/mol  logS: -6.93899  SlogP: 4.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063365  Sterimol/B1: 2.27599  Sterimol/B2: 6.5429  Sterimol/B3: 6.57668
  Sterimol/B4: 11.4261  Sterimol/L: 20.3023 
 
 Surface and Volume Properties
  Accessible surface: 847.973  Positive charged surface: 561.658  Negative charged surface: 286.315  Volume: 496.75
  Hydrophobic surface: 693.593  Hydrophilic surface: 154.38
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.