MMsINC Database Search


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MMsINC code: MMs02699022

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)CNc1ccc(OC)cc1

InChI:

InChI=1/C16H19NO2/c1-3-19-16-8-4-13(5-9-16)12-17-14-6-10-15(18-2)11-7-14/h4-11,17H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2829 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.37721	SlogP: 3.9724	Reactive groups: 0

Topological Properties
Globularity: 0.0400427	Sterimol/B1: 3.14611	Sterimol/B2: 3.43886	Sterimol/B3: 3.84547
Sterimol/B4: 4.22332	Sterimol/L: 19.2601

Surface and Volume Properties
Accessible surface: 541.052	Positive charged surface: 374.601	Negative charged surface: 166.451	Volume: 268.25
Hydrophobic surface: 481.657	Hydrophilic surface: 59.395

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.