MMsINC Database Search


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MMsINC code: MMs00076669

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7801 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.25379	SlogP: 3.24057	Reactive groups: 0

Topological Properties
Globularity: 0.0413539	Sterimol/B1: 2.14355	Sterimol/B2: 3.2888	Sterimol/B3: 5.09095
Sterimol/B4: 5.44867	Sterimol/L: 18.7425

Surface and Volume Properties
Accessible surface: 578.062	Positive charged surface: 355.274	Negative charged surface: 222.787	Volume: 309.875
Hydrophobic surface: 482.063	Hydrophilic surface: 95.999

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.