MMsINC Database Search


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MMsINC code: MMs02300834

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1cc(C)c(\N=C\c2ccc(O)cc2)cc1C(C)C

InChI:

InChI=1/C17H19NO2/c1-11(2)15-9-16(12(3)8-17(15)20)18-10-13-4-6-14(19)7-5-13/h4-11,19-20H,1-3H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.612 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.9371	SlogP: 4.28022	Reactive groups: 0

Topological Properties
Globularity: 0.0715373	Sterimol/B1: 2.34739	Sterimol/B2: 3.10354	Sterimol/B3: 4.08464
Sterimol/B4: 8.14592	Sterimol/L: 15.1756

Surface and Volume Properties
Accessible surface: 534.313	Positive charged surface: 343.585	Negative charged surface: 190.729	Volume: 279
Hydrophobic surface: 388.323	Hydrophilic surface: 145.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.