MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02848716

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(C1CCCCC1)c1ccncc1

InChI:

InChI=1/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h6-10H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8631 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.28617	SlogP: 2.8446	Reactive groups: 0

Topological Properties
Globularity: 0.106057	Sterimol/B1: 2.84151	Sterimol/B2: 2.98563	Sterimol/B3: 3.64783
Sterimol/B4: 5.02343	Sterimol/L: 12.6158

Surface and Volume Properties
Accessible surface: 391.51	Positive charged surface: 292.701	Negative charged surface: 98.8093	Volume: 196.125
Hydrophobic surface: 349.777	Hydrophilic surface: 41.733

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.