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MMsINC code: MMs03185317

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

OCc1c2c(n(c1)CC(O)C[NH+]1CCC(CC1)C)cccc2

InChI:

InChI=1/C18H26N2O2/c1-14-6-8-19(9-7-14)11-16(22)12-20-10-15(13-21)17-4-2-3-5-18(17)20/h2-5,10,14,16,21-22H,6-9,11-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8822 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -2.28014	SlogP: 1.3421	Reactive groups: 0

Topological Properties
Globularity: 0.10751	Sterimol/B1: 2.23015	Sterimol/B2: 5.39813	Sterimol/B3: 5.51372
Sterimol/B4: 5.82805	Sterimol/L: 15.756

Surface and Volume Properties
Accessible surface: 586.913	Positive charged surface: 439.606	Negative charged surface: 142.4	Volume: 320.25
Hydrophobic surface: 457.174	Hydrophilic surface: 129.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03185316
PUBCHEM-ZINC04934600