MMsINC Database Search


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MMsINC code: MMs00748021

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1ccc(OCCC)cc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.267 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.2499	SlogP: 5.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0117857	Sterimol/B1: 2.50618	Sterimol/B2: 4.08646	Sterimol/B3: 4.75926
Sterimol/B4: 5.05049	Sterimol/L: 23.8887

Surface and Volume Properties
Accessible surface: 682.888	Positive charged surface: 407.454	Negative charged surface: 275.433	Volume: 364.625
Hydrophobic surface: 578.398	Hydrophilic surface: 104.49

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.