MMsINC Database Search


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

MMsINC code: MMs00701945

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H25N3O2/c27-23(24-11-6-12-26-13-15-28-16-14-26)20-17-22(18-7-2-1-3-8-18)25-21-10-5-4-9-19(20)21/h1-5,7-10,17H,6,11-16H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8323 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.88148	SlogP: 1.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0729393	Sterimol/B1: 2.51485	Sterimol/B2: 4.27877	Sterimol/B3: 4.61475
Sterimol/B4: 11.626	Sterimol/L: 17.2251

Surface and Volume Properties
Accessible surface: 691.603	Positive charged surface: 479.368	Negative charged surface: 203.394	Volume: 384
Hydrophobic surface: 596.141	Hydrophilic surface: 95.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00701944
CHEMBRIDGE-ZINC02084514