MMsINC Database Search


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

MMsINC code: MMs03162196

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)Cc1ccncc1

InChI:

InChI=1/C19H23N3O3/c1-24-17-5-3-4-16(18(17)25-2)19(23)22-12-10-21(11-13-22)14-15-6-8-20-9-7-15/h3-9H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.844 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.08227	SlogP: 2.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0729319	Sterimol/B1: 2.68603	Sterimol/B2: 4.63381	Sterimol/B3: 5.15909
Sterimol/B4: 5.30902	Sterimol/L: 17.8221

Surface and Volume Properties
Accessible surface: 594.632	Positive charged surface: 474.596	Negative charged surface: 120.036	Volume: 335.375
Hydrophobic surface: 528.715	Hydrophilic surface: 65.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs03162197
PUBCHEM-ZINC04712170