MMsINC Database Search


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

MMsINC code: MMs00507004

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C(=O)NCC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H21N3O4/c1-13(2)11-22-19(26)14-6-5-7-15(10-14)23-18(25)12-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1176 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.80804	SlogP: 2.3071	Reactive groups: 0

Topological Properties
Globularity: 0.0498471	Sterimol/B1: 2.68962	Sterimol/B2: 4.5895	Sterimol/B3: 5.49931
Sterimol/B4: 7.37754	Sterimol/L: 18.1381

Surface and Volume Properties
Accessible surface: 677.697	Positive charged surface: 402.105	Negative charged surface: 275.592	Volume: 359.5
Hydrophobic surface: 473.017	Hydrophilic surface: 204.68

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.