MMsINC Database Search


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MMsINC code: MMs02693525

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O1CCOc2c1cc(NCc1ccc(cc1)C)cc2

InChI:

InChI=1/C16H17NO2/c1-12-2-4-13(5-3-12)11-17-14-6-7-15-16(10-14)19-9-8-18-15/h2-7,10,17H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0619 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.67276	SlogP: 3.64472	Reactive groups: 0

Topological Properties
Globularity: 0.0459316	Sterimol/B1: 2.92773	Sterimol/B2: 3.547	Sterimol/B3: 3.75428
Sterimol/B4: 5.05802	Sterimol/L: 17.3637

Surface and Volume Properties
Accessible surface: 510.864	Positive charged surface: 346.427	Negative charged surface: 164.438	Volume: 259.375
Hydrophobic surface: 472.979	Hydrophilic surface: 37.885

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.