MMsINC Database Search


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MMsINC code: MMs02175871

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1ccccc1CNCc1ccccc1O

InChI:

InChI=1/C14H15NO2/c16-13-7-3-1-5-11(13)9-15-10-12-6-2-4-8-14(12)17/h1-8,15-17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7616 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.16938	SlogP: 2.9204	Reactive groups: 0

Topological Properties
Globularity: 0.110393	Sterimol/B1: 2.59266	Sterimol/B2: 2.97358	Sterimol/B3: 4.28329
Sterimol/B4: 5.22563	Sterimol/L: 14.0519

Surface and Volume Properties
Accessible surface: 475.797	Positive charged surface: 288.507	Negative charged surface: 187.291	Volume: 232
Hydrophobic surface: 378.262	Hydrophilic surface: 97.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02175872
MDPI-ZINC01628259