MMsINC Database Search


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

MMsINC code: MMs01066609

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NCC(C)c1ccccc1)c1[nH]nc(c1)C1CC1

InChI:

InChI=1/C16H19N3O/c1-11(12-5-3-2-4-6-12)10-17-16(20)15-9-14(18-19-15)13-7-8-13/h2-6,9,11,13H,7-8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.209 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.766	SlogP: 2.8206	Reactive groups: 0

Topological Properties
Globularity: 0.0457288	Sterimol/B1: 2.26798	Sterimol/B2: 2.28458	Sterimol/B3: 4.80556
Sterimol/B4: 5.05378	Sterimol/L: 18.1099

Surface and Volume Properties
Accessible surface: 547.773	Positive charged surface: 325.327	Negative charged surface: 222.446	Volume: 275.875
Hydrophobic surface: 381.995	Hydrophilic surface: 165.778

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.