MMsINC Database Search


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MMsINC code: MMs00112931

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1cccc(C)c1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO/c1-13-7-5-12-18(14(13)2)20-19(21)17-11-6-9-15-8-3-4-10-16(15)17/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.775 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.86714	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0244125	Sterimol/B1: 2.32089	Sterimol/B2: 3.33368	Sterimol/B3: 4.7193
Sterimol/B4: 5.12274	Sterimol/L: 15.5968

Surface and Volume Properties
Accessible surface: 513.438	Positive charged surface: 280.72	Negative charged surface: 222.407	Volume: 280.125
Hydrophobic surface: 493.529	Hydrophilic surface: 19.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.