MMsINC Database Search


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MMsINC code: MMs00865620

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3)CC)c(OC)cc1)cccc2

InChI:

InChI=1/C24H22N2O4/c1-3-16-8-11-18(12-9-16)29-15-23(27)25-20-14-17(10-13-21(20)28-2)24-26-19-6-4-5-7-22(19)30-24/h4-14H,3,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.347 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.78688	SlogP: 5.08327	Reactive groups: 0

Topological Properties
Globularity: 0.0137369	Sterimol/B1: 2.3652	Sterimol/B2: 3.82825	Sterimol/B3: 6.02185
Sterimol/B4: 8.71551	Sterimol/L: 21.4254

Surface and Volume Properties
Accessible surface: 727.851	Positive charged surface: 472.221	Negative charged surface: 255.63	Volume: 387
Hydrophobic surface: 607.028	Hydrophilic surface: 120.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.