MMsINC Database Search


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

MMsINC code: MMs00130207

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1NC(C)C

InChI:

InChI=1/C17H19N3O/c1-11(2)18-17-16(13-6-4-5-7-14(13)21)19-15-9-8-12(3)10-20(15)17/h4-11,18,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.582 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.42804	SlogP: 3.9636	Reactive groups: 0

Topological Properties
Globularity: 0.0410566	Sterimol/B1: 3.19541	Sterimol/B2: 3.34936	Sterimol/B3: 4.66018
Sterimol/B4: 6.44052	Sterimol/L: 14.7099

Surface and Volume Properties
Accessible surface: 511.245	Positive charged surface: 315.603	Negative charged surface: 195.642	Volume: 281
Hydrophobic surface: 422.5	Hydrophilic surface: 88.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.