MMsINC Database Search


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

MMsINC code: MMs00852443

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H20N2O/c1-14-11-15(2)13-17(12-14)19(22)20-8-10-21-9-7-16-5-3-4-6-18(16)21/h3-7,9,11-13H,8,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.16 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.4571	SlogP: 3.95454	Reactive groups: 0

Topological Properties
Globularity: 0.0756423	Sterimol/B1: 2.12847	Sterimol/B2: 3.64457	Sterimol/B3: 5.17882
Sterimol/B4: 6.80284	Sterimol/L: 17.4669

Surface and Volume Properties
Accessible surface: 578.955	Positive charged surface: 341.929	Negative charged surface: 231.796	Volume: 305.75
Hydrophobic surface: 520.831	Hydrophilic surface: 58.124

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.