MMsINC Database Search


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MMsINC code: MMs02860339

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC(=O)C(CCN(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO2/c1-17(2)11-10-15(16(18)19)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15H,10-11H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6288 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.26785	SlogP: 2.9597	Reactive groups: 0

Topological Properties
Globularity: 0.171269	Sterimol/B1: 2.20354	Sterimol/B2: 3.93885	Sterimol/B3: 5.63234
Sterimol/B4: 6.79528	Sterimol/L: 14.2194

Surface and Volume Properties
Accessible surface: 500.03	Positive charged surface: 341.073	Negative charged surface: 150.296	Volume: 263.375
Hydrophobic surface: 420.478	Hydrophilic surface: 79.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.