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MMsINC code: MMs02435882

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

OCCN1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c18-12-11-17-15(13-7-3-1-4-8-13)16(17)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4386 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -2.97053	SlogP: 2.9679	Reactive groups: 1

Topological Properties
Globularity: 0.104789	Sterimol/B1: 3.37451	Sterimol/B2: 3.50996	Sterimol/B3: 3.61521
Sterimol/B4: 6.83305	Sterimol/L: 14.0248

Surface and Volume Properties
Accessible surface: 486.153	Positive charged surface: 308.276	Negative charged surface: 177.877	Volume: 249.75
Hydrophobic surface: 437.177	Hydrophilic surface: 48.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02435883
NCID-ZINC05064514