MMsINC Database Search


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

MMsINC code: MMs01121926

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=C(C=C2)C)c1NC(C)(C)C

InChI:

InChI=1/C19H21N3O2/c1-12-5-8-16-20-17(18(22(16)10-12)21-19(2,3)4)13-6-7-14-15(9-13)24-11-23-14/h5-10,21H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=309.799 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.0723	SlogP: 4.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0571167	Sterimol/B1: 3.52199	Sterimol/B2: 3.61726	Sterimol/B3: 4.51014
Sterimol/B4: 6.55486	Sterimol/L: 16.3447

Surface and Volume Properties
Accessible surface: 547.248	Positive charged surface: 346.353	Negative charged surface: 200.895	Volume: 310.5
Hydrophobic surface: 430.163	Hydrophilic surface: 117.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.