MMsINC Database Search


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MMsINC code: MMs00986259

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H22N2O3/c1-14(2)15-8-10-16(11-9-15)22-20(24)13-26-19-12-21(25)23(3)18-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6836 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.6964	SlogP: 3.7826	Reactive groups: 0

Topological Properties
Globularity: 0.0181579	Sterimol/B1: 2.4908	Sterimol/B2: 4.15143	Sterimol/B3: 4.59739
Sterimol/B4: 5.82847	Sterimol/L: 19.4979

Surface and Volume Properties
Accessible surface: 640.677	Positive charged surface: 417.024	Negative charged surface: 223.653	Volume: 343
Hydrophobic surface: 511.625	Hydrophilic surface: 129.052

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.