MMsINC Database Search


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

MMsINC code: MMs00574067

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc(ccn1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O/c1-13-6-8-15(9-7-13)19(23)22-17-5-3-4-16(12-17)18-20-11-10-14(2)21-18/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0326 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.7307	SlogP: 4.01274	Reactive groups: 0

Topological Properties
Globularity: 0.014061	Sterimol/B1: 2.41682	Sterimol/B2: 3.12857	Sterimol/B3: 3.98535
Sterimol/B4: 6.71109	Sterimol/L: 18.4598

Surface and Volume Properties
Accessible surface: 581.511	Positive charged surface: 352.516	Negative charged surface: 224.387	Volume: 301.875
Hydrophobic surface: 526.874	Hydrophilic surface: 54.637

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.