MMsINC Database Search


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MMsINC code: MMs02521138

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC1(N(CC)C(=O)N(CC)C1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-3-20-17(22)21(4-2)19(24,16-13-9-6-10-14-16)18(20,23)15-11-7-5-8-12-15/h5-14,23-24H,3-4H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7482 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.43825	SlogP: 3.0774	Reactive groups: 0

Topological Properties
Globularity: 0.503954	Sterimol/B1: 2.15446	Sterimol/B2: 2.86589	Sterimol/B3: 7.4386
Sterimol/B4: 8.29155	Sterimol/L: 12.8549

Surface and Volume Properties
Accessible surface: 542.764	Positive charged surface: 341.313	Negative charged surface: 201.451	Volume: 322.25
Hydrophobic surface: 443.04	Hydrophilic surface: 99.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.