MMsINC Database Search


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MMsINC code: MMs01231718

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(Nc1cc(C)c(cc1)C)\C=C\c1ccccc1

InChI:

InChI=1/C17H17NO/c1-13-8-10-16(12-14(13)2)18-17(19)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,18,19)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1772 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.80853	SlogP: 3.95534	Reactive groups: 0

Topological Properties
Globularity: 0.0149679	Sterimol/B1: 2.49091	Sterimol/B2: 2.98553	Sterimol/B3: 4.19143
Sterimol/B4: 4.27029	Sterimol/L: 17.506

Surface and Volume Properties
Accessible surface: 523.682	Positive charged surface: 291.15	Negative charged surface: 232.532	Volume: 264.875
Hydrophobic surface: 476.613	Hydrophilic surface: 47.069

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.