MMsINC Database Search


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MMsINC code: MMs00107697

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-13-8-9-17(14(2)10-13)20-19(23)15-11-18(22)21(12-15)16-6-4-3-5-7-16/h3-10,15H,11-12H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9031 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.89904	SlogP: 3.29504	Reactive groups: 0

Topological Properties
Globularity: 0.0676751	Sterimol/B1: 2.31826	Sterimol/B2: 3.78493	Sterimol/B3: 3.79468
Sterimol/B4: 7.40844	Sterimol/L: 16.4735

Surface and Volume Properties
Accessible surface: 577.7	Positive charged surface: 345.183	Negative charged surface: 232.516	Volume: 307.125
Hydrophobic surface: 520.085	Hydrophilic surface: 57.615

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.