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MMsINC code: MMs03022935

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O=C1N(CCC[NH+](CCO)C)C(=O)CC1(CCC)c1ccccc1

InChI:

InChI=1/C19H28N2O3/c1-3-10-19(16-8-5-4-6-9-16)15-17(23)21(18(19)24)12-7-11-20(2)13-14-22/h4-6,8-9,22H,3,7,10-15H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9742 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -2.88406	SlogP: 0.3805	Reactive groups: 0

Topological Properties
Globularity: 0.0865487	Sterimol/B1: 2.00975	Sterimol/B2: 3.77239	Sterimol/B3: 4.86569
Sterimol/B4: 8.92725	Sterimol/L: 17.228

Surface and Volume Properties
Accessible surface: 625.932	Positive charged surface: 451.628	Negative charged surface: 174.304	Volume: 349
Hydrophobic surface: 471.642	Hydrophilic surface: 154.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03022934
PUBCHEM-ZINC03615373