MMsINC Database Search


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

MMsINC code: MMs01017576

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCC)c1ccc(cc1)CNC(=O)Cn1ncc2c1cc(cc2)C

InChI:

InChI=1/C20H23N3O2/c1-3-10-25-18-8-5-16(6-9-18)12-21-20(24)14-23-19-11-15(2)4-7-17(19)13-22-23/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2952 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.55536	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.023867	Sterimol/B1: 2.37301	Sterimol/B2: 4.15913	Sterimol/B3: 4.71444
Sterimol/B4: 5.24874	Sterimol/L: 21.2096

Surface and Volume Properties
Accessible surface: 662.383	Positive charged surface: 440.941	Negative charged surface: 216.178	Volume: 342.75
Hydrophobic surface: 568.09	Hydrophilic surface: 94.293

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.