MMsINC Database Search


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

MMsINC code: MMs00839612

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(C(N(C)C)C(C=C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-4-17(15-11-7-5-8-12-15)18(20(2)3)19(21)16-13-9-6-10-14-16/h4-14,17-18H,1H2,2-3H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.885 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.10129	SlogP: 3.7693	Reactive groups: 0

Topological Properties
Globularity: 0.18541	Sterimol/B1: 2.37215	Sterimol/B2: 4.41769	Sterimol/B3: 5.38863
Sterimol/B4: 6.46508	Sterimol/L: 14.5941

Surface and Volume Properties
Accessible surface: 518.961	Positive charged surface: 326.706	Negative charged surface: 192.254	Volume: 299.875
Hydrophobic surface: 474.001	Hydrophilic surface: 44.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.