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CHEMDIV-ZINC04126049

 MMsINC code: MMs00928322
Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(CC)c1ccc(cc1C)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,22,28H,6,13-14H2,1-5H3/b23-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.77247  SlogP: 3.78094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210063  Sterimol/B1: 2.55753  Sterimol/B2: 4.18781  Sterimol/B3: 7.39711
  Sterimol/B4: 7.76629  Sterimol/L: 16.7297 
 
 Surface and Volume Properties
  Accessible surface: 686.328  Positive charged surface: 489.451  Negative charged surface: 196.877  Volume: 423.375
  Hydrophobic surface: 547.907  Hydrophilic surface: 138.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00928320
CHEMDIV-ZINC04126049