MMsINC Database Search


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

MMsINC code: MMs00079815

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC(=O)NCCc1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23N3O2/c1-14(2)15-7-9-16(10-8-15)25-13-20(24)21-12-11-19-22-17-5-3-4-6-18(17)23-19/h3-10,14H,11-13H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.269 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.19308	SlogP: 3.42397	Reactive groups: 0

Topological Properties
Globularity: 0.0196794	Sterimol/B1: 2.06872	Sterimol/B2: 3.49374	Sterimol/B3: 4.28958
Sterimol/B4: 4.81209	Sterimol/L: 22.4072

Surface and Volume Properties
Accessible surface: 659.025	Positive charged surface: 433.902	Negative charged surface: 225.122	Volume: 341.875
Hydrophobic surface: 515.319	Hydrophilic surface: 143.706

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.