MMsINC Database Search


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

MMsINC code: MMs02093897

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N(C)C)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0215 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.40872	SlogP: 3.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0455458	Sterimol/B1: 3.13512	Sterimol/B2: 3.19136	Sterimol/B3: 3.52017
Sterimol/B4: 8.44291	Sterimol/L: 14.8752

Surface and Volume Properties
Accessible surface: 552.068	Positive charged surface: 352.432	Negative charged surface: 192.005	Volume: 302.375
Hydrophobic surface: 506.245	Hydrophilic surface: 45.823

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.