MMsINC Database Search


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MMsINC code: MMs00969063

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1NC(C(=O)Nc2c(cccc2C)C)C(C1)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-12-7-6-8-13(2)17(12)21-19(23)18-15(11-16(22)20-18)14-9-4-3-5-10-14/h3-10,15,18H,11H2,1-2H3,(H,20,22)(H,21,23)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.049 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.81517	SlogP: 2.91424	Reactive groups: 0

Topological Properties
Globularity: 0.177828	Sterimol/B1: 2.54613	Sterimol/B2: 3.97941	Sterimol/B3: 5.10608
Sterimol/B4: 7.23836	Sterimol/L: 12.8635

Surface and Volume Properties
Accessible surface: 502.06	Positive charged surface: 320.406	Negative charged surface: 181.654	Volume: 303.25
Hydrophobic surface: 411.554	Hydrophilic surface: 90.506

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.