MMsINC Database Search


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MMsINC code: MMs00428760

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O1CCOc2c1cc(cc2)CNCc1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-4-13(5-3-1)11-17-12-14-6-7-15-16(10-14)19-9-8-18-15/h1-7,10,17H,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.025 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.14288	SlogP: 3.2804	Reactive groups: 0

Topological Properties
Globularity: 0.0832076	Sterimol/B1: 2.60911	Sterimol/B2: 3.15336	Sterimol/B3: 4.89856
Sterimol/B4: 5.41953	Sterimol/L: 15.7754

Surface and Volume Properties
Accessible surface: 517.782	Positive charged surface: 352.535	Negative charged surface: 165.247	Volume: 257.75
Hydrophobic surface: 474.142	Hydrophilic surface: 43.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00428761
ASINEX-ZINC04999743