MMsINC Database Search


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MMsINC code: MMs00731008

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(C(=O)Nc1ccccc1C(=O)NC(C)C)C)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-13(2)20-19(23)16-11-7-8-12-17(16)21-18(22)14(3)24-15-9-5-4-6-10-15/h4-14H,1-3H3,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7262 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.55945	SlogP: 3.2308	Reactive groups: 0

Topological Properties
Globularity: 0.0744944	Sterimol/B1: 2.62643	Sterimol/B2: 2.87776	Sterimol/B3: 4.88218
Sterimol/B4: 9.23191	Sterimol/L: 16.3371

Surface and Volume Properties
Accessible surface: 615.959	Positive charged surface: 369.286	Negative charged surface: 246.673	Volume: 325.125
Hydrophobic surface: 496.419	Hydrophilic surface: 119.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.