MMsINC Database Search


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

MMsINC code: MMs00743174

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N2O/c1-13(2)14-5-9-16(10-6-14)19-18(21)15-7-11-17(12-8-15)20(3)4/h5-13H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.342 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.78664	SlogP: 4.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0247582	Sterimol/B1: 2.51565	Sterimol/B2: 2.83323	Sterimol/B3: 4.1627
Sterimol/B4: 4.95779	Sterimol/L: 18.3228

Surface and Volume Properties
Accessible surface: 565.268	Positive charged surface: 392.203	Negative charged surface: 173.065	Volume: 300.125
Hydrophobic surface: 487.667	Hydrophilic surface: 77.601

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.