MMsINC Database Search


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MMsINC code: MMs00850049

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1ccc(NCc2ccccc2O)cc1

InChI:

InChI=1/C14H15NO2/c1-17-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16/h2-9,15-16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5323 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.63767	SlogP: 3.2793	Reactive groups: 0

Topological Properties
Globularity: 0.0756046	Sterimol/B1: 2.32589	Sterimol/B2: 3.77283	Sterimol/B3: 3.89753
Sterimol/B4: 4.70408	Sterimol/L: 16.2213

Surface and Volume Properties
Accessible surface: 474.659	Positive charged surface: 309.433	Negative charged surface: 165.226	Volume: 232.625
Hydrophobic surface: 406.024	Hydrophilic surface: 68.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.