MMsINC Database Search


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MMsINC code: MMs03228785

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1ccc(cc1C(C)(C)C)\C=C\c1cccnc1

InChI:

InChI=1/C17H19NO/c1-17(2,3)15-11-13(8-9-16(15)19)6-7-14-5-4-10-18-12-14/h4-12,19H,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9612 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.03165	SlogP: 4.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0358549	Sterimol/B1: 2.11692	Sterimol/B2: 3.57686	Sterimol/B3: 3.66984
Sterimol/B4: 7.09632	Sterimol/L: 15.5042

Surface and Volume Properties
Accessible surface: 508.201	Positive charged surface: 321.798	Negative charged surface: 186.403	Volume: 269.5
Hydrophobic surface: 408.566	Hydrophilic surface: 99.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.