MMsINC Database Search


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

MMsINC code: MMs00397236

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(N1CCCCCC1)c1ccc(NC(=O)CNC2CCCC2)cc1

InChI:

InChI=1/C20H29N3O2/c24-19(15-21-17-7-3-4-8-17)22-18-11-9-16(10-12-18)20(25)23-13-5-1-2-6-14-23/h9-12,17,21H,1-8,13-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.418 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -3.30589	SlogP: 3.1735	Reactive groups: 0

Topological Properties
Globularity: 0.0393958	Sterimol/B1: 2.34282	Sterimol/B2: 4.12167	Sterimol/B3: 4.56471
Sterimol/B4: 5.08839	Sterimol/L: 19.4738

Surface and Volume Properties
Accessible surface: 638.087	Positive charged surface: 473.961	Negative charged surface: 164.126	Volume: 351
Hydrophobic surface: 551.772	Hydrophilic surface: 86.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00397237
ASINEX-ZINC04894433