MMsINC Database Search


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MMsINC code: MMs00226657

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C1CC(Nc2c1c1c(cc2)cccc1)c1ccccc1C

InChI:

InChI=1/C20H17NO/c1-13-6-2-4-8-15(13)18-12-19(22)20-16-9-5-3-7-14(16)10-11-17(20)21-18/h2-11,18,21H,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.328 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.63671	SlogP: 4.98332	Reactive groups: 0

Topological Properties
Globularity: 0.238039	Sterimol/B1: 3.5955	Sterimol/B2: 3.97682	Sterimol/B3: 5.00714
Sterimol/B4: 5.63951	Sterimol/L: 13.9753

Surface and Volume Properties
Accessible surface: 494.988	Positive charged surface: 278.756	Negative charged surface: 207.959	Volume: 287.125
Hydrophobic surface: 443.686	Hydrophilic surface: 51.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.