MMsINC Database Search


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

MMsINC code: MMs01253977

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21N3O4/c25-18(23-11-13-28-14-12-23)15-24-19(26)21(22-20(24)27,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0093 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -3.92835	SlogP: 1.6523	Reactive groups: 0

Topological Properties
Globularity: 0.115084	Sterimol/B1: 2.17361	Sterimol/B2: 3.52533	Sterimol/B3: 4.89487
Sterimol/B4: 9.25188	Sterimol/L: 15.6756

Surface and Volume Properties
Accessible surface: 616.033	Positive charged surface: 388.87	Negative charged surface: 227.163	Volume: 352.625
Hydrophobic surface: 509.887	Hydrophilic surface: 106.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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.