MMsINC Database Search


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MMsINC code: MMs01493916

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)c1ccccc1)C(=O)c1n(ccc1)C

InChI:

InChI=1/C21H20N2O3/c1-15-10-12-17(13-11-15)22-20(24)19(16-7-4-3-5-8-16)26-21(25)18-9-6-14-23(18)2/h3-14,19H,1-2H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3274 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.49501	SlogP: 4.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0861892	Sterimol/B1: 2.95304	Sterimol/B2: 3.9723	Sterimol/B3: 4.10164
Sterimol/B4: 8.75772	Sterimol/L: 17.3253

Surface and Volume Properties
Accessible surface: 627.553	Positive charged surface: 365.091	Negative charged surface: 262.461	Volume: 344.125
Hydrophobic surface: 545.406	Hydrophilic surface: 82.147

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.