MMsINC Database Search


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

MMsINC code: MMs02325521

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(Nc1ccccc1CCCC)C

InChI:

InChI=1/C12H17NO/c1-3-4-7-11-8-5-6-9-12(11)13-10(2)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0419 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.30046	SlogP: 2.98757	Reactive groups: 0

Topological Properties
Globularity: 0.095409	Sterimol/B1: 2.21489	Sterimol/B2: 3.97019	Sterimol/B3: 4.99908
Sterimol/B4: 6.0142	Sterimol/L: 11.7452

Surface and Volume Properties
Accessible surface: 429	Positive charged surface: 281.895	Negative charged surface: 147.106	Volume: 210.875
Hydrophobic surface: 369.214	Hydrophilic surface: 59.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.