MMsINC Database Search


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

MMsINC code: MMs02645897

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N2C(=NC=C1C(=O)Nc1ccccc1CC)C=C(C=C2)C

InChI:

InChI=1/C18H17N3O2/c1-3-13-6-4-5-7-15(13)20-17(22)14-11-19-16-10-12(2)8-9-21(16)18(14)23/h4-11H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0898 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.49995	SlogP: 2.78567	Reactive groups: 0

Topological Properties
Globularity: 0.0156892	Sterimol/B1: 2.1664	Sterimol/B2: 2.43331	Sterimol/B3: 3.44958
Sterimol/B4: 7.61037	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 539.958	Positive charged surface: 335.553	Negative charged surface: 204.404	Volume: 297.125
Hydrophobic surface: 450.71	Hydrophilic surface: 89.248

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.