MMsINC Database Search


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MMsINC code: MMs01043874

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1NC(C(=O)Nc2ccc(cc2)CC)C(C1)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-2-13-8-10-15(11-9-13)20-19(23)18-16(12-17(22)21-18)14-6-4-3-5-7-14/h3-11,16,18H,2,12H2,1H3,(H,20,23)(H,21,22)/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8308 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.48337	SlogP: 2.85977	Reactive groups: 0

Topological Properties
Globularity: 0.0521442	Sterimol/B1: 2.54252	Sterimol/B2: 4.22126	Sterimol/B3: 4.87572
Sterimol/B4: 5.55654	Sterimol/L: 17.4673

Surface and Volume Properties
Accessible surface: 571.838	Positive charged surface: 341.843	Negative charged surface: 229.995	Volume: 304.875
Hydrophobic surface: 446.15	Hydrophilic surface: 125.688

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