MMsINC Database Search


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MMsINC code: MMs00453385

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCC(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C19H22N2O3/c1-14(18(22)24-2)21-19(23)20-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H2,20,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1971 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.81154	SlogP: 2.6792	Reactive groups: 1

Topological Properties
Globularity: 0.106897	Sterimol/B1: 2.16197	Sterimol/B2: 4.39444	Sterimol/B3: 5.74595
Sterimol/B4: 6.30795	Sterimol/L: 17.999

Surface and Volume Properties
Accessible surface: 614.95	Positive charged surface: 403.183	Negative charged surface: 211.767	Volume: 325.875
Hydrophobic surface: 505.548	Hydrophilic surface: 109.402

Pharmacophoric Properties
Hydrogen bond donors: 2	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.