MMsINC Database Search


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MMsINC code: MMs02788183

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cccc(NC(=O)COc3ccc(OC)cc3)c1C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.643 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.43213	SlogP: 5.13774	Reactive groups: 0

Topological Properties
Globularity: 0.0225338	Sterimol/B1: 2.29352	Sterimol/B2: 3.22972	Sterimol/B3: 4.75502
Sterimol/B4: 7.43205	Sterimol/L: 23.4862

Surface and Volume Properties
Accessible surface: 713.72	Positive charged surface: 448.475	Negative charged surface: 265.246	Volume: 386
Hydrophobic surface: 624.35	Hydrophilic surface: 89.37

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.