MMsINC Database Search


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MMsINC code: MMs01345049

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-14(15-7-5-4-6-8-15)20-18(22)13-24-19(23)16-9-11-17(12-10-16)21(2)3/h4-12,14H,13H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6845 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.9617	SlogP: 2.8823	Reactive groups: 0

Topological Properties
Globularity: 0.0264734	Sterimol/B1: 2.12298	Sterimol/B2: 2.48997	Sterimol/B3: 5.38003
Sterimol/B4: 5.76336	Sterimol/L: 20.6311

Surface and Volume Properties
Accessible surface: 630.741	Positive charged surface: 419.235	Negative charged surface: 211.506	Volume: 328.875
Hydrophobic surface: 532.208	Hydrophilic surface: 98.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.