MMsINC Database Search


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MMsINC code: MMs02191165

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1\C=N\C(C)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-12(13-7-3-2-4-8-13)16-11-14-9-5-6-10-15(14)17/h2-12,17H,1H3/b16-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6765 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.21892	SlogP: 3.6678	Reactive groups: 0

Topological Properties
Globularity: 0.140207	Sterimol/B1: 2.15425	Sterimol/B2: 2.18976	Sterimol/B3: 5.30014
Sterimol/B4: 6.17041	Sterimol/L: 13.8212

Surface and Volume Properties
Accessible surface: 471.107	Positive charged surface: 285.222	Negative charged surface: 185.885	Volume: 238
Hydrophobic surface: 410.162	Hydrophilic surface: 60.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02191166
NANOSIN-ZINC00241118