MMsINC Database Search


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MMsINC code: MMs02646088

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O=C1N(OCc2ccccc2)C=CC=C1C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H20N2O3/c1-2-16-10-12-18(13-11-16)22-20(24)19-9-6-14-23(21(19)25)26-15-17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2097 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.60197	SlogP: 3.86797	Reactive groups: 0

Topological Properties
Globularity: 0.0152224	Sterimol/B1: 2.32979	Sterimol/B2: 3.68286	Sterimol/B3: 3.86053
Sterimol/B4: 8.25018	Sterimol/L: 19.8061

Surface and Volume Properties
Accessible surface: 650.137	Positive charged surface: 368.684	Negative charged surface: 281.453	Volume: 342.25
Hydrophobic surface: 551.107	Hydrophilic surface: 99.03

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.