MMsINC Database Search


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MMsINC code: MMs03241405

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OC(Cc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15NO/c1-11-5-7-12(8-6-11)14(16)10-13-4-2-3-9-15-13/h2-9,14,16H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2307 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.35397	SlogP: 2.76159	Reactive groups: 0

Topological Properties
Globularity: 0.0440558	Sterimol/B1: 2.64726	Sterimol/B2: 3.1908	Sterimol/B3: 3.2942
Sterimol/B4: 3.83796	Sterimol/L: 15.1655

Surface and Volume Properties
Accessible surface: 453.338	Positive charged surface: 282.625	Negative charged surface: 170.713	Volume: 223.625
Hydrophobic surface: 417.036	Hydrophilic surface: 36.302

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: no related molecules available.