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CHEMSTAR-ZINC02066967

 MMsINC code: MMs01079921
Type: Neutral
Formula: C27H32N2O4
SMILES:   O(C(=O)C=1C(C(C(OCC)=O)=C(N(C=1C)c1ccc(N(C)C)cc1)C)c1ccccc1)
CC
InChI:   InChI=1/C27H32N2O4/c1-7-32-26(30)23-18(3)29(22-16-14-21(15-17-22)28(5)6)19(4)24(27(31)33-8-2)25(23)20-12-10-9-11-13-20/h9-17,25H,7-8H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.563 g/mol  logS: -5.73987  SlogP: 5.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159004  Sterimol/B1: 2.47289  Sterimol/B2: 3.2167  Sterimol/B3: 6.96798
  Sterimol/B4: 9.84284  Sterimol/L: 16.9454 
 
 Surface and Volume Properties
  Accessible surface: 742.624  Positive charged surface: 543.334  Negative charged surface: 199.29  Volume: 451.375
  Hydrophobic surface: 662.192  Hydrophilic surface: 80.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.