MMsINC Database Search


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

MMsINC code: MMs00356391

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)C(CCCC)CC

InChI:

InChI=1/C15H20N2O/c1-3-5-6-13(4-2)15(18)17-14-9-7-12(11-16)8-10-14/h7-10,13H,3-6H2,1-2H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6968 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -4.40968	SlogP: 3.71318	Reactive groups: 0

Topological Properties
Globularity: 0.0784782	Sterimol/B1: 2.8038	Sterimol/B2: 2.99756	Sterimol/B3: 4.38502
Sterimol/B4: 4.72683	Sterimol/L: 17.7509

Surface and Volume Properties
Accessible surface: 519.33	Positive charged surface: 332.997	Negative charged surface: 186.333	Volume: 261.875
Hydrophobic surface: 370.972	Hydrophilic surface: 148.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.