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PUBCHEM-ZINC00735710

 MMsINC code: MMs02734444
Type: Neutral
Formula: C30H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C30H33N3O3/c34-29(15-12-22-7-2-1-3-8-22)32-25-13-14-28(33-17-16-23-9-4-5-10-24(23)21-33)27(19-25)30(35)31-20-26-11-6-18-36-26/h1-5,7-10,13-14,19,26H,6,11-12,15-18,20-21H2,(H,31,35)(H,32,34)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.612 g/mol  logS: -6.01859  SlogP: 4.99574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561083  Sterimol/B1: 3.87658  Sterimol/B2: 4.15225  Sterimol/B3: 4.23187
  Sterimol/B4: 10.5411  Sterimol/L: 22.7074 
 
 Surface and Volume Properties
  Accessible surface: 847.839  Positive charged surface: 578.262  Negative charged surface: 269.577  Volume: 483.125
  Hydrophobic surface: 766.995  Hydrophilic surface: 80.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.