MMsINC Database Search


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MMsINC code: MMs03376766

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OCc1ccc(cc1)-c1ccc(cc1)CN

InChI:

InChI=1/C14H15NO/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,16H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2816 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.2472	SlogP: 2.8374	Reactive groups: 0

Topological Properties
Globularity: 0.024973	Sterimol/B1: 2.097	Sterimol/B2: 2.4825	Sterimol/B3: 3.38211
Sterimol/B4: 4.82118	Sterimol/L: 15.5836

Surface and Volume Properties
Accessible surface: 454.725	Positive charged surface: 282.479	Negative charged surface: 161.175	Volume: 223.5
Hydrophobic surface: 316.747	Hydrophilic surface: 137.978

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

MMs03376767
PUBCHEM-ZINC05763420