MMsINC Database Search


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MMsINC code: MMs00942863

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3)C)ccc1)cc(cc2)C

InChI:

InChI=1/C23H20N2O3/c1-15-6-9-19(10-7-15)27-14-22(26)24-18-5-3-4-17(13-18)23-25-20-12-16(2)8-11-21(20)28-23/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.304 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.6952	SlogP: 5.12914	Reactive groups: 0

Topological Properties
Globularity: 0.0100482	Sterimol/B1: 2.45113	Sterimol/B2: 3.14089	Sterimol/B3: 3.43303
Sterimol/B4: 8.85348	Sterimol/L: 21.2939

Surface and Volume Properties
Accessible surface: 688.336	Positive charged surface: 406.693	Negative charged surface: 281.643	Volume: 360.375
Hydrophobic surface: 594.9	Hydrophilic surface: 93.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.