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MMsINC code: MMs00848936

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C17H26N2O/c1-3-19(4-2)16(14-10-6-5-7-11-14)17(20)18-15-12-8-9-13-15/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,18,20)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8424 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -3.01485	SlogP: 1.8067	Reactive groups: 0

Topological Properties
Globularity: 0.137179	Sterimol/B1: 3.45672	Sterimol/B2: 4.00758	Sterimol/B3: 5.23616
Sterimol/B4: 7.27007	Sterimol/L: 13.7967

Surface and Volume Properties
Accessible surface: 546.086	Positive charged surface: 395.052	Negative charged surface: 151.033	Volume: 307.5
Hydrophobic surface: 474.767	Hydrophilic surface: 71.319

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

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:

MMs00848935
CHEMDIV-ZINC00270268