MMsINC Database Search


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

MMsINC code: MMs03691579

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1cc(ccc1N(C)C)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H18N2O/c1-21(2)18-10-8-14(13-19(18)22)7-9-15-11-12-20-17-6-4-3-5-16(15)17/h3-13,22H,1-2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.015 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.41306	SlogP: 4.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0250774	Sterimol/B1: 2.39291	Sterimol/B2: 3.94494	Sterimol/B3: 4.75141
Sterimol/B4: 6.05939	Sterimol/L: 16.6581

Surface and Volume Properties
Accessible surface: 555.066	Positive charged surface: 367.852	Negative charged surface: 181.655	Volume: 296.125
Hydrophobic surface: 487.347	Hydrophilic surface: 67.719

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.