MMsINC Database Search


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

MMsINC code: MMs00161518

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1cc2c3c(n(c2cc1)CC(=O)Nc1ccccc1)C(=O)NCC3

InChI:

InChI=1/C20H19N3O3/c1-26-14-7-8-17-16(11-14)15-9-10-21-20(25)19(15)23(17)12-18(24)22-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.36 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.09852	SlogP: 2.84087	Reactive groups: 0

Topological Properties
Globularity: 0.103438	Sterimol/B1: 2.02704	Sterimol/B2: 3.86902	Sterimol/B3: 4.31148
Sterimol/B4: 10.6511	Sterimol/L: 15.1358

Surface and Volume Properties
Accessible surface: 601.64	Positive charged surface: 407.984	Negative charged surface: 187.522	Volume: 332.875
Hydrophobic surface: 493.296	Hydrophilic surface: 108.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.