MMsINC Database Search


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MMsINC code: MMs00183324

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.243 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.20393	SlogP: 5.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0370442	Sterimol/B1: 2.19129	Sterimol/B2: 2.50446	Sterimol/B3: 3.93431
Sterimol/B4: 9.63706	Sterimol/L: 17.3962

Surface and Volume Properties
Accessible surface: 656.228	Positive charged surface: 443.023	Negative charged surface: 213.204	Volume: 362.25
Hydrophobic surface: 563.566	Hydrophilic surface: 92.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.