MMsINC Database Search


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

MMsINC code: MMs02651787

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.405 kcal/mol

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

Topological Properties
Globularity: 0.119051	Sterimol/B1: 2.99274	Sterimol/B2: 3.65851	Sterimol/B3: 5.07442
Sterimol/B4: 6.46447	Sterimol/L: 16.7888

Surface and Volume Properties
Accessible surface: 591.364	Positive charged surface: 463.225	Negative charged surface: 128.139	Volume: 334.875
Hydrophobic surface: 527.138	Hydrophilic surface: 64.226

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

MMs02651788
PUBCHEM-ZINC00300616