MMsINC Database Search


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MMsINC code: MMs03376473

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7305 kcal/mol

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

Topological Properties
Globularity: 0.0255045	Sterimol/B1: 2.50532	Sterimol/B2: 2.80266	Sterimol/B3: 2.92176
Sterimol/B4: 5.949	Sterimol/L: 14.1325

Surface and Volume Properties
Accessible surface: 454.434	Positive charged surface: 278.913	Negative charged surface: 164.449	Volume: 223.875
Hydrophobic surface: 317.724	Hydrophilic surface: 136.71

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

MMs03376474
PUBCHEM-ZINC05763210