MMsINC Database Search


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

MMsINC code: MMs00806211

Type: Ionized
Formula: C₂₁H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCN(Cc1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H27N3O2/c25-21(22-20-10-5-2-6-11-20)24(18-19-8-3-1-4-9-19)13-7-12-23-14-16-26-17-15-23/h1-6,8-11H,7,12-18H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5792 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -3.45685	SlogP: 2.2923	Reactive groups: 0

Topological Properties
Globularity: 0.061435	Sterimol/B1: 2.097	Sterimol/B2: 3.46053	Sterimol/B3: 4.26701
Sterimol/B4: 10.6834	Sterimol/L: 17.0703

Surface and Volume Properties
Accessible surface: 659.048	Positive charged surface: 464.582	Negative charged surface: 194.466	Volume: 372
Hydrophobic surface: 597.654	Hydrophilic surface: 61.394

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

MMs00806210
CHEMBRIDGE-ZINC04868092