MMsINC Database Search


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MMsINC code: MMs02935698

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)/C(/NNC(=O)C1CC1c1ccccc1)=C/C

InChI:

InChI=1/C19H20N2O2/c1-2-18(14-8-10-15(22)11-9-14)20-21-19(23)17-12-16(17)13-6-4-3-5-7-13/h2-11,16-17,20,22H,12H2,1H3,(H,21,23)/b18-2-/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.997 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.2561	SlogP: 3.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0343852	Sterimol/B1: 2.5409	Sterimol/B2: 2.95887	Sterimol/B3: 4.6171
Sterimol/B4: 6.83636	Sterimol/L: 19.1929

Surface and Volume Properties
Accessible surface: 588.291	Positive charged surface: 329.474	Negative charged surface: 258.817	Volume: 310
Hydrophobic surface: 460.401	Hydrophilic surface: 127.89

Pharmacophoric Properties
Hydrogen bond donors: 3	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.