MMsINC Database Search


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

MMsINC code: MMs01457780

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-3-20(15-9-5-4-6-10-15)18(25)23(19(26)22-20)13-17(24)21-16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3,(H,21,24)(H,22,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1032 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.80172	SlogP: 3.10232	Reactive groups: 0

Topological Properties
Globularity: 0.0766428	Sterimol/B1: 2.48828	Sterimol/B2: 4.10888	Sterimol/B3: 4.75647
Sterimol/B4: 6.31011	Sterimol/L: 18.3314

Surface and Volume Properties
Accessible surface: 604.671	Positive charged surface: 355.029	Negative charged surface: 249.641	Volume: 335.625
Hydrophobic surface: 473.295	Hydrophilic surface: 131.376

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.