MMsINC Database Search


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

MMsINC code: MMs00842484

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C21H23N3O2/c25-20(22-13-10-16-6-2-1-3-7-16)17-11-14-24(15-12-17)21-23-18-8-4-5-9-19(18)26-21/h1-9,17H,10-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9787 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.85484	SlogP: 3.40307	Reactive groups: 0

Topological Properties
Globularity: 0.0219835	Sterimol/B1: 3.09594	Sterimol/B2: 3.67796	Sterimol/B3: 4.07556
Sterimol/B4: 4.45169	Sterimol/L: 22.2397

Surface and Volume Properties
Accessible surface: 647.86	Positive charged surface: 426.777	Negative charged surface: 221.083	Volume: 346.125
Hydrophobic surface: 561.264	Hydrophilic surface: 86.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.