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CHEMBRIDGE-ZINC04682429

 MMsINC code: MMs00776536
Type: Neutral
Formula: C25H28N2O4
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C25H28N2O4/c1-2-31-25(30)20-8-10-21(11-9-20)27-23(28)17-22(24(27)29)26-14-12-19(13-15-26)16-18-6-4-3-5-7-18/h3-11,19,22H,2,12-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.27741  SlogP: 3.44987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599915  Sterimol/B1: 3.80704  Sterimol/B2: 4.60339  Sterimol/B3: 5.27495
  Sterimol/B4: 7.0717  Sterimol/L: 19.4269 
 
 Surface and Volume Properties
  Accessible surface: 717.424  Positive charged surface: 456.197  Negative charged surface: 261.226  Volume: 413.5
  Hydrophobic surface: 589.369  Hydrophilic surface: 128.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00776537
CHEMBRIDGE-ZINC04682429