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CHEMBLOCK-ZINC04785213

 MMsINC code: MMs00580201
Type: Neutral
Formula: C23H24N2O4
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)c1ccccc1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H24N2O4/c1-29-23(28)18-7-9-19(10-8-18)25-21(26)15-20(22(25)27)24-13-11-17(12-14-24)16-5-3-2-4-6-16/h2-10,17,20H,11-15H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=101.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.43498  SlogP: 2.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588561  Sterimol/B1: 2.62889  Sterimol/B2: 3.74681  Sterimol/B3: 3.91597
  Sterimol/B4: 8.56997  Sterimol/L: 19.9379 
 
 Surface and Volume Properties
  Accessible surface: 665.705  Positive charged surface: 435.337  Negative charged surface: 230.368  Volume: 378.625
  Hydrophobic surface: 560.51  Hydrophilic surface: 105.195
 
 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


MMs00580202
CHEMBLOCK-ZINC04785213