MMsINC Database Search


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

MMsINC code: MMs00211760

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1)c1cc(ccc1)C

InChI:

InChI=1/C22H21N3O3/c1-16-4-2-6-20(12-16)28-15-21(26)25-19-9-7-18(8-10-19)22(27)24-14-17-5-3-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8293 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.5615	SlogP: 3.60392	Reactive groups: 0

Topological Properties
Globularity: 0.0190157	Sterimol/B1: 2.80464	Sterimol/B2: 2.89326	Sterimol/B3: 4.13629
Sterimol/B4: 8.49753	Sterimol/L: 20.5764

Surface and Volume Properties
Accessible surface: 687.465	Positive charged surface: 435.091	Negative charged surface: 252.373	Volume: 364.375
Hydrophobic surface: 571.997	Hydrophilic surface: 115.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.