MMsINC Database Search


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MMsINC code: MMs00575522

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O1C2N(c3c(cccc3)C1(CC)CC)C(=O)c1c2cccc1

InChI:

InChI=1/C19H19NO2/c1-3-19(4-2)15-11-7-8-12-16(15)20-17(21)13-9-5-6-10-14(13)18(20)22-19/h5-12,18H,3-4H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2953 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.57501	SlogP: 4.7981	Reactive groups: 0

Topological Properties
Globularity: 0.172629	Sterimol/B1: 2.26977	Sterimol/B2: 4.29614	Sterimol/B3: 6.04608
Sterimol/B4: 6.45828	Sterimol/L: 13.5722

Surface and Volume Properties
Accessible surface: 503.513	Positive charged surface: 294.552	Negative charged surface: 208.961	Volume: 291.875
Hydrophobic surface: 425.952	Hydrophilic surface: 77.561

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.