MMsINC Database Search


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MMsINC code: MMs02268915

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OC(CC)(c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H15NO/c1-2-14(16,12-8-4-3-5-9-12)13-10-6-7-11-15-13/h3-11,16H,2H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0535 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.34756	SlogP: 3.039	Reactive groups: 0

Topological Properties
Globularity: 0.259791	Sterimol/B1: 2.52726	Sterimol/B2: 3.28201	Sterimol/B3: 4.60646
Sterimol/B4: 7.08149	Sterimol/L: 11.571

Surface and Volume Properties
Accessible surface: 430.349	Positive charged surface: 271.434	Negative charged surface: 158.915	Volume: 221.625
Hydrophobic surface: 382.719	Hydrophilic surface: 47.63

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.