MMsINC Database Search


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

MMsINC code: MMs01707806

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCC1)CCCNC(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c24-19-8-4-14-23(19)15-5-13-22-21(26)18-11-9-17(10-12-18)20(25)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0613 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.1047	SlogP: 2.6599	Reactive groups: 0

Topological Properties
Globularity: 0.0275233	Sterimol/B1: 2.52642	Sterimol/B2: 3.16742	Sterimol/B3: 4.1871
Sterimol/B4: 8.71177	Sterimol/L: 19.0982

Surface and Volume Properties
Accessible surface: 645.79	Positive charged surface: 403.916	Negative charged surface: 241.874	Volume: 347.5
Hydrophobic surface: 526.5	Hydrophilic surface: 119.29

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.