MMsINC Database Search


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

MMsINC code: MMs00154034

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(N(CC)CC)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O3/c1-3-22(4-2)15-11-9-14(10-12-15)21-18(24)13-23-19(25)16-7-5-6-8-17(16)20(23)26/h5-12H,3-4,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9013 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.51299	SlogP: 2.7675	Reactive groups: 0

Topological Properties
Globularity: 0.0484452	Sterimol/B1: 3.70686	Sterimol/B2: 3.74202	Sterimol/B3: 4.46212
Sterimol/B4: 6.26329	Sterimol/L: 18.433

Surface and Volume Properties
Accessible surface: 624.78	Positive charged surface: 385.909	Negative charged surface: 238.871	Volume: 342.5
Hydrophobic surface: 444.352	Hydrophilic surface: 180.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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.