MMsINC Database Search


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

MMsINC code: MMs00101777

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(n1nc(cc1C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O/c1-14-13-15(2)21(20-14)19(22)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.85 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.20085	SlogP: 3.97224	Reactive groups: 0

Topological Properties
Globularity: 0.293013	Sterimol/B1: 2.57555	Sterimol/B2: 5.09834	Sterimol/B3: 6.01577
Sterimol/B4: 6.04478	Sterimol/L: 13.7447

Surface and Volume Properties
Accessible surface: 553.668	Positive charged surface: 322.018	Negative charged surface: 231.65	Volume: 297.625
Hydrophobic surface: 530.069	Hydrophilic surface: 23.599

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.