MMsINC Database Search


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

MMsINC code: MMs01520108

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C20H21N3O3/c24-18(21-13-16-9-5-2-6-10-16)14-23-19(25)17(22-20(23)26)12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,21,24)(H,22,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8198 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.0061	SlogP: 2.12237	Reactive groups: 0

Topological Properties
Globularity: 0.0348473	Sterimol/B1: 2.61084	Sterimol/B2: 3.40719	Sterimol/B3: 4.74458
Sterimol/B4: 5.18016	Sterimol/L: 21.356

Surface and Volume Properties
Accessible surface: 657.964	Positive charged surface: 386.778	Negative charged surface: 271.186	Volume: 340.75
Hydrophobic surface: 503.275	Hydrophilic surface: 154.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.