MMsINC Database Search


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MMsINC code: MMs02711891

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(c1ccc(NC(=O)Nc2cc(ccc2OC)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.826 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.55906	SlogP: 5.43992	Reactive groups: 0

Topological Properties
Globularity: 0.065915	Sterimol/B1: 2.04268	Sterimol/B2: 2.59588	Sterimol/B3: 5.30877
Sterimol/B4: 8.4685	Sterimol/L: 18.5262

Surface and Volume Properties
Accessible surface: 633.661	Positive charged surface: 408.385	Negative charged surface: 225.276	Volume: 338.75
Hydrophobic surface: 572.138	Hydrophilic surface: 61.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.