MMsINC Database Search


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MMsINC code: MMs02864758

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(C(C(C)C)c1ncccc1)C(C)C

InChI:

InChI=1/C13H19NO/c1-9(2)12(13(15)10(3)4)11-7-5-6-8-14-11/h5-10,12H,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8115 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.28915	SlogP: 3.0463	Reactive groups: 0

Topological Properties
Globularity: 0.186883	Sterimol/B1: 2.52733	Sterimol/B2: 2.54208	Sterimol/B3: 4.21635
Sterimol/B4: 6.76815	Sterimol/L: 12.1741

Surface and Volume Properties
Accessible surface: 436.383	Positive charged surface: 292.777	Negative charged surface: 143.606	Volume: 225.25
Hydrophobic surface: 333.586	Hydrophilic surface: 102.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.