MMsINC Database Search


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MMsINC code: MMs01742675

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(C1CCCCC1)c1ncccc1

InChI:

InChI=1/C12H15NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.613 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.43909	SlogP: 2.8446	Reactive groups: 0

Topological Properties
Globularity: 0.0883132	Sterimol/B1: 3.09583	Sterimol/B2: 3.38601	Sterimol/B3: 3.51138
Sterimol/B4: 4.41051	Sterimol/L: 12.6429

Surface and Volume Properties
Accessible surface: 408.497	Positive charged surface: 290.047	Negative charged surface: 118.45	Volume: 198.25
Hydrophobic surface: 371.997	Hydrophilic surface: 36.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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.