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ANALYTICONDISCOVERY-ZINC04237094

 MMsINC code: MMs00032946
Type: Neutral
Formula: C25H24N2O5
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)COCC(O)=O)C2)=CC=C1c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H24N2O5/c28-23(14-32-15-24(29)30)26-11-16-9-20(13-26)22-8-7-21(25(31)27(22)12-16)19-6-5-17-3-1-2-4-18(17)10-19/h1-8,10,16,20H,9,11-15H2,(H,29,30)/t16-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=123.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.476 g/mol  logS: -5.07584  SlogP: 2.5288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11342  Sterimol/B1: 3.5963  Sterimol/B2: 4.71415  Sterimol/B3: 5.36216
  Sterimol/B4: 8.57497  Sterimol/L: 16.3752 
 
 Surface and Volume Properties
  Accessible surface: 684.047  Positive charged surface: 429.457  Negative charged surface: 243.519  Volume: 399.75
  Hydrophobic surface: 524.32  Hydrophilic surface: 159.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00032947
ANALYTICONDISCOVERY-ZINC04237094