MMsINC Database Search


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MMsINC code: MMs02546437

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O(c1ccc(cc1)CCN)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.282 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.89398	SlogP: 2.98007	Reactive groups: 0

Topological Properties
Globularity: 0.0648715	Sterimol/B1: 3.06822	Sterimol/B2: 3.62614	Sterimol/B3: 3.69561
Sterimol/B4: 4.7679	Sterimol/L: 15.4915

Surface and Volume Properties
Accessible surface: 460.505	Positive charged surface: 295.306	Negative charged surface: 165.199	Volume: 226
Hydrophobic surface: 392.117	Hydrophilic surface: 68.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02546438
OAKWOOD-ZINC02571871