MMsINC Database Search


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MMsINC code: MMs00107175

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1cc(OC)ccc1CNCc1ccccc1

InChI:

InChI=1/C16H19NO2/c1-18-15-9-8-14(16(10-15)19-2)12-17-11-13-6-4-3-5-7-13/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)=63.105 kcal/mol

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

Topological Properties
Globularity: 0.100622	Sterimol/B1: 2.58224	Sterimol/B2: 2.62827	Sterimol/B3: 4.96896
Sterimol/B4: 7.06406	Sterimol/L: 15.8428

Surface and Volume Properties
Accessible surface: 535.025	Positive charged surface: 389.63	Negative charged surface: 145.394	Volume: 269
Hydrophobic surface: 501.509	Hydrophilic surface: 33.516

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

MMs00107176
ASINEX-ZINC00280945