MMsINC Database Search


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

MMsINC code: MMs03587992

Type: Tautomer
Formula: C₁₉H₂₆N₄O₃

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N\CCCN(C)C)/CC

InChI:

InChI=1/C19H26N4O3/c1-5-15(20-11-6-12-22(3)4)16-17(24)21-19(26)23(18(16)25)14-9-7-13(2)8-10-14/h7-10,25H,5-6,11-12H2,1-4H3,(H,21,24,26)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7857 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -3.31263	SlogP: 2.62352	Reactive groups: 0

Topological Properties
Globularity: 0.0833533	Sterimol/B1: 2.07568	Sterimol/B2: 2.58191	Sterimol/B3: 6.56666
Sterimol/B4: 7.07155	Sterimol/L: 19.5483

Surface and Volume Properties
Accessible surface: 658.664	Positive charged surface: 475.301	Negative charged surface: 183.363	Volume: 353.375
Hydrophobic surface: 500.658	Hydrophilic surface: 158.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs03587991
PUBCHEM-ZINC06186917