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PUBCHEM-ZINC03825491

 MMsINC code: MMs03077317
Type: Neutral
Formula: C30H35N3O5
SMILES:   OC1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)C1Cc1ccccc1)C(=O)CC
(C)C
InChI:   InChI=1/C30H35N3O5/c1-21(2)16-29(37)32-20-28(36)27(17-22-6-4-3-5-7-22)31(18-23-8-12-25(34)13-9-23)30(38)33(32)19-24-10-14-26(35)15-11-24/h3-15,21,27-28,34-36H,16-20H2,1-2H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.626 g/mol  logS: -5.39799  SlogP: 4.83027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415796  Sterimol/B1: 2.39932  Sterimol/B2: 3.1256  Sterimol/B3: 8.99554
  Sterimol/B4: 9.71089  Sterimol/L: 16.6817 
 
 Surface and Volume Properties
  Accessible surface: 747.248  Positive charged surface: 479.202  Negative charged surface: 268.045  Volume: 501.875
  Hydrophobic surface: 535.48  Hydrophilic surface: 211.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.