MMsINC Database Search


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MMsINC code: MMs00500052

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1C(CCc2ccccc2)(C)C(O)(N(Cc2ncccc2)C1=O)C

InChI:

InChI=1/C19H22N2O3/c1-18(12-11-15-8-4-3-5-9-15)19(2,23)21(17(22)24-18)14-16-10-6-7-13-20-16/h3-10,13,23H,11-12,14H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3955 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.08444	SlogP: 3.40017	Reactive groups: 0

Topological Properties
Globularity: 0.0828194	Sterimol/B1: 2.27647	Sterimol/B2: 2.36168	Sterimol/B3: 5.62775
Sterimol/B4: 5.74954	Sterimol/L: 17.7287

Surface and Volume Properties
Accessible surface: 573.942	Positive charged surface: 358.087	Negative charged surface: 215.855	Volume: 321.375
Hydrophobic surface: 464.958	Hydrophilic surface: 108.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.