MMsINC Database Search


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

MMsINC code: MMs01665456

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(Nc1ncc(cc1)C)Cc1cc2CCCc2cc1

InChI:

InChI=1/C17H18N2O/c1-12-5-8-16(18-11-12)19-17(20)10-13-6-7-14-3-2-4-15(14)9-13/h5-9,11H,2-4,10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5494 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.99095	SlogP: 3.05983	Reactive groups: 0

Topological Properties
Globularity: 0.0639557	Sterimol/B1: 2.50617	Sterimol/B2: 3.92707	Sterimol/B3: 4.12131
Sterimol/B4: 6.25841	Sterimol/L: 16.526

Surface and Volume Properties
Accessible surface: 538.035	Positive charged surface: 376.539	Negative charged surface: 161.495	Volume: 272.625
Hydrophobic surface: 483.669	Hydrophilic surface: 54.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.