MMsINC Database Search


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MMsINC code: MMs02627333

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(N(Cc1ccccc1)CC)C(C)C

InChI:

InChI=1/C13H19NO/c1-4-14(13(15)11(2)3)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6952 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.16313	SlogP: 2.9575	Reactive groups: 0

Topological Properties
Globularity: 0.18092	Sterimol/B1: 2.25384	Sterimol/B2: 3.54749	Sterimol/B3: 3.94404
Sterimol/B4: 6.93367	Sterimol/L: 12.2002

Surface and Volume Properties
Accessible surface: 438.341	Positive charged surface: 284.958	Negative charged surface: 153.384	Volume: 226.625
Hydrophobic surface: 355.596	Hydrophilic surface: 82.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.