MMsINC Database Search


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

MMsINC code: MMs02508622

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1N(C)C(=O)C2C1C(c1[nH]c3c(c1C2)cccc3)CN(C(=O)C)C

InChI:

InChI=1/C19H21N3O3/c1-10(23)21(2)9-14-16-13(18(24)22(3)19(16)25)8-12-11-6-4-5-7-15(11)20-17(12)14/h4-7,13-14,16,20H,8-9H2,1-3H3/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3231 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.11079	SlogP: 1.51687	Reactive groups: 0

Topological Properties
Globularity: 0.14131	Sterimol/B1: 2.33684	Sterimol/B2: 3.25409	Sterimol/B3: 4.49401
Sterimol/B4: 10.392	Sterimol/L: 12.6328

Surface and Volume Properties
Accessible surface: 550.088	Positive charged surface: 360.879	Negative charged surface: 184.272	Volume: 319
Hydrophobic surface: 447.692	Hydrophilic surface: 102.396

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

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.