MMsINC Database Search


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MMsINC code: MMs00004534

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2c1ccccc1

InChI:

InChI=1/C17H17NO2/c1-19-15-10-13-8-9-18-17(12-6-4-3-5-7-12)14(13)11-16(15)20-2/h3-7,10-11H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.854 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.83709	SlogP: 3.09727	Reactive groups: 0

Topological Properties
Globularity: 0.0604098	Sterimol/B1: 2.93698	Sterimol/B2: 3.29696	Sterimol/B3: 5.3214
Sterimol/B4: 6.5795	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 503.599	Positive charged surface: 374.59	Negative charged surface: 129.009	Volume: 267.75
Hydrophobic surface: 472.034	Hydrophilic surface: 31.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.