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MMsINC code: MMs03562445

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

OC12C([NH+](C)C(CC1NC)c1ccccc1)CCCC2

InChI:

InChI=1/C17H26N2O/c1-18-15-12-14(13-8-4-3-5-9-13)19(2)16-10-6-7-11-17(15,16)20/h3-5,8-9,14-16,18,20H,6-7,10-12H2,1-2H3/p+1/t14-,15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3151 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -2.10287	SlogP: 1.0033	Reactive groups: 0

Topological Properties
Globularity: 0.131683	Sterimol/B1: 2.36104	Sterimol/B2: 3.52669	Sterimol/B3: 4.17664
Sterimol/B4: 8.71743	Sterimol/L: 14.4756

Surface and Volume Properties
Accessible surface: 517.232	Positive charged surface: 411.918	Negative charged surface: 105.314	Volume: 296.125
Hydrophobic surface: 462.979	Hydrophilic surface: 54.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03562444
PUBCHEM-ZINC06145214