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MMsINC code: MMs00620597

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+]1CCC(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-8-4-5-15(13-18)14-21-11-9-16(10-12-21)19(22)20-17-6-2-3-7-17/h4-5,8,13,16-17H,2-3,6-7,9-12,14H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8376 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -2.71967	SlogP: 1.8153	Reactive groups: 0

Topological Properties
Globularity: 0.0834039	Sterimol/B1: 2.4497	Sterimol/B2: 2.52469	Sterimol/B3: 6.08177
Sterimol/B4: 6.65315	Sterimol/L: 18.3558

Surface and Volume Properties
Accessible surface: 618.298	Positive charged surface: 484.845	Negative charged surface: 133.453	Volume: 338.75
Hydrophobic surface: 558.896	Hydrophilic surface: 59.402

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:

MMs00620596
CHEMBRIDGE-ZINC00455471