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NCID-ZINC05813493

 MMsINC code: MMs02502148
Type: Neutral
Formula: C30H30N6O6
SMILES:   O(C(=O)c1ccccc1)CN(C)c1nc(nc(n1)N(COC(=O)c1ccccc1)C)N(COC(=O
)c1ccccc1)C
InChI:   InChI=1/C30H30N6O6/c1-34(19-40-25(37)22-13-7-4-8-14-22)28-31-29(35(2)20-41-26(38)23-15-9-5-10-16-23)33-30(32-28)36(3)21-42-27(39)24-17-11-6-12-18-24/h4-18H,19-21H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.606 g/mol  logS: -7.68236  SlogP: 3.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440724  Sterimol/B1: 2.20679  Sterimol/B2: 5.56071  Sterimol/B3: 6.4989
  Sterimol/B4: 13.3238  Sterimol/L: 15.1889 
 
 Surface and Volume Properties
  Accessible surface: 874.282  Positive charged surface: 589.566  Negative charged surface: 284.716  Volume: 541.375
  Hydrophobic surface: 757.379  Hydrophilic surface: 116.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.