MMsINC Database Search


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MMsINC code: MMs00439537

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O1CCCNC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-3-8-14(9-4-1)16(17-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,17H,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7613 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.44249	SlogP: 3.2091	Reactive groups: 0

Topological Properties
Globularity: 0.360821	Sterimol/B1: 3.69367	Sterimol/B2: 3.88353	Sterimol/B3: 5.13683
Sterimol/B4: 5.23825	Sterimol/L: 11.3832

Surface and Volume Properties
Accessible surface: 453.099	Positive charged surface: 289.102	Negative charged surface: 163.998	Volume: 248.375
Hydrophobic surface: 437.165	Hydrophilic surface: 15.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.