MMsINC Database Search


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MMsINC code: MMs00510426

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O3/c1-15-7-13-18(14-8-15)25-21(16-9-11-17(12-10-16)23(27)28-2)24-20-6-4-3-5-19(20)22(25)26/h3-14,21,24H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.067 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.69846	SlogP: 4.64822	Reactive groups: 0

Topological Properties
Globularity: 0.162248	Sterimol/B1: 3.84517	Sterimol/B2: 4.0061	Sterimol/B3: 4.23797
Sterimol/B4: 9.79135	Sterimol/L: 15.3238

Surface and Volume Properties
Accessible surface: 630.724	Positive charged surface: 390.175	Negative charged surface: 240.548	Volume: 359.875
Hydrophobic surface: 543.859	Hydrophilic surface: 86.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.