MMsINC Database Search


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MMsINC code: MMs00084087

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1ccccc1CNCc1ccc(OC)cc1

InChI:

InChI=1/C16H19NO2/c1-18-15-9-7-13(8-10-15)11-17-12-14-5-3-4-6-16(14)19-2/h3-10,17H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0525 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.99404	SlogP: 3.5264	Reactive groups: 0

Topological Properties
Globularity: 0.0907304	Sterimol/B1: 2.66701	Sterimol/B2: 3.87766	Sterimol/B3: 4.85935
Sterimol/B4: 5.52702	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 538.288	Positive charged surface: 394.44	Negative charged surface: 143.848	Volume: 269.75
Hydrophobic surface: 502.957	Hydrophilic surface: 35.331

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

MMs00084088
ASINEX-ZINC00172203