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MMsINC code: MMs02843215

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(c1cc(C)c(NC(=O)C[NH2+]CCCCCC)cc1)c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-3-4-5-9-14-22-16-21(24)23-20-13-12-19(15-17(20)2)25-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2732 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.34734	SlogP: 3.86952	Reactive groups: 0

Topological Properties
Globularity: 0.0225774	Sterimol/B1: 3.46757	Sterimol/B2: 3.50125	Sterimol/B3: 4.23636
Sterimol/B4: 7.3717	Sterimol/L: 23.0539

Surface and Volume Properties
Accessible surface: 714.453	Positive charged surface: 499.502	Negative charged surface: 214.951	Volume: 371.25
Hydrophobic surface: 624.356	Hydrophilic surface: 90.097

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

MMs02843214
PUBCHEM-ZINC02000918