MMsINC Database Search


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MMsINC code: MMs02918741

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(Cc1ccc(cc1)C(=O)NCc1ncccc1)c1ccccc1OC

InChI:

InChI=1/C21H20N2O3/c1-25-19-7-2-3-8-20(19)26-15-16-9-11-17(12-10-16)21(24)23-14-18-6-4-5-13-22-18/h2-13H,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.02 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.06235	SlogP: 4.132	Reactive groups: 0

Topological Properties
Globularity: 0.0669013	Sterimol/B1: 2.16548	Sterimol/B2: 2.91764	Sterimol/B3: 5.36399
Sterimol/B4: 7.03479	Sterimol/L: 19.4702

Surface and Volume Properties
Accessible surface: 660.983	Positive charged surface: 427.954	Negative charged surface: 233.029	Volume: 342.125
Hydrophobic surface: 584.35	Hydrophilic surface: 76.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.