MMsINC Database Search


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MMsINC code: MMs02213913

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1C)C

InChI:

InChI=1/C15H15NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-10,17H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7417 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.58206	SlogP: 3.75964	Reactive groups: 0

Topological Properties
Globularity: 0.0468621	Sterimol/B1: 3.12502	Sterimol/B2: 3.17161	Sterimol/B3: 3.37119
Sterimol/B4: 5.32121	Sterimol/L: 15.0953

Surface and Volume Properties
Accessible surface: 470.24	Positive charged surface: 293.254	Negative charged surface: 176.986	Volume: 238.75
Hydrophobic surface: 427.054	Hydrophilic surface: 43.186

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.