MMsINC Database Search


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MMsINC code: MMs00321959

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N2C(c3c(CC2)cccc3)CN(C1)C(=O)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.071 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.59221	SlogP: 2.36387	Reactive groups: 0

Topological Properties
Globularity: 0.206839	Sterimol/B1: 2.81418	Sterimol/B2: 3.68923	Sterimol/B3: 5.44983
Sterimol/B4: 5.55815	Sterimol/L: 13.8373

Surface and Volume Properties
Accessible surface: 528.541	Positive charged surface: 320.978	Negative charged surface: 207.562	Volume: 296
Hydrophobic surface: 457.073	Hydrophilic surface: 71.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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.