MMsINC Database Search


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MMsINC code: MMs01645191

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNC

InChI:

InChI=1/C16H19NO2/c1-17-11-14-9-6-10-15(18-2)16(14)19-12-13-7-4-3-5-8-13/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)=74.9109 kcal/mol

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

Topological Properties
Globularity: 0.0652538	Sterimol/B1: 2.28507	Sterimol/B2: 2.48684	Sterimol/B3: 3.96877
Sterimol/B4: 9.86134	Sterimol/L: 13.9887

Surface and Volume Properties
Accessible surface: 509.871	Positive charged surface: 367.573	Negative charged surface: 142.298	Volume: 270.25
Hydrophobic surface: 468.777	Hydrophilic surface: 41.094

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

MMs01645192
ENAMINE-ZINC05910040