MMsINC Database Search


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

MMsINC code: MMs00330631

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(Cc1nc2c(n1C)cccc2)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C19H20N2O2/c1-4-7-14-10-11-17(18(12-14)22-3)23-13-19-20-15-8-5-6-9-16(15)21(19)2/h4-6,8-12H,1,7,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.513 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.87068	SlogP: 4.51497	Reactive groups: 0

Topological Properties
Globularity: 0.0754814	Sterimol/B1: 2.10297	Sterimol/B2: 2.54309	Sterimol/B3: 5.89581
Sterimol/B4: 6.92102	Sterimol/L: 18.1609

Surface and Volume Properties
Accessible surface: 602.829	Positive charged surface: 410.705	Negative charged surface: 192.124	Volume: 314.25
Hydrophobic surface: 510.593	Hydrophilic surface: 92.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.