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MMsINC code: MMs03195213

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C17H26N2O2/c1-14(2)7-8-18-17(20)16-5-3-15(4-6-16)13-19-9-11-21-12-10-19/h3-6,14H,7-13H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4379 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.22897	SlogP: 1.144	Reactive groups: 0

Topological Properties
Globularity: 0.0411608	Sterimol/B1: 3.42448	Sterimol/B2: 3.72095	Sterimol/B3: 3.73086
Sterimol/B4: 5.33446	Sterimol/L: 18.9132

Surface and Volume Properties
Accessible surface: 595.273	Positive charged surface: 458.939	Negative charged surface: 136.334	Volume: 313.875
Hydrophobic surface: 478.319	Hydrophilic surface: 116.954

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

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Parent related molecule:

MMs03195212
PUBCHEM-ZINC05061130