MMsINC Database Search


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

MMsINC code: MMs00138056

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C(C)(C)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H23N3O2/c1-12-7-9-13(10-8-12)16-15-14(11-22(16)19(2,3)4)20(5)18(24)21(6)17(15)23/h7-11H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.968 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.91388	SlogP: 4.17182	Reactive groups: 0

Topological Properties
Globularity: 0.108371	Sterimol/B1: 3.49255	Sterimol/B2: 3.62234	Sterimol/B3: 3.63472
Sterimol/B4: 8.34752	Sterimol/L: 14.5349

Surface and Volume Properties
Accessible surface: 563.589	Positive charged surface: 403.75	Negative charged surface: 159.839	Volume: 326.375
Hydrophobic surface: 446.79	Hydrophilic surface: 116.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.