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MMsINC code: MMs00848888

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O/c20-17(18-15-10-4-5-11-15)16(19-12-6-7-13-19)14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(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)=51.8774 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.91281	SlogP: 1.5607	Reactive groups: 0

Topological Properties
Globularity: 0.149057	Sterimol/B1: 2.49278	Sterimol/B2: 3.63555	Sterimol/B3: 3.70791
Sterimol/B4: 9.79025	Sterimol/L: 13.1067

Surface and Volume Properties
Accessible surface: 539.427	Positive charged surface: 396.508	Negative charged surface: 142.919	Volume: 294
Hydrophobic surface: 502.972	Hydrophilic surface: 36.455

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:

MMs00848887
CHEMDIV-ZINC00270229