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MMsINC code: MMs03022309

Type: Ionized
Formula: C₁₈H₂₅N₂O₃+

SMILES:

O=C1N(CC[NH+](CCO)C)C(=O)CC12CCCc1c2cccc1

InChI:

InChI=1/C18H24N2O3/c1-19(11-12-21)9-10-20-16(22)13-18(17(20)23)8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7,21H,4,6,8-13H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0467 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -2.53895	SlogP: -0.47343	Reactive groups: 0

Topological Properties
Globularity: 0.196054	Sterimol/B1: 2.98557	Sterimol/B2: 3.81747	Sterimol/B3: 5.85297
Sterimol/B4: 6.08265	Sterimol/L: 13.9126

Surface and Volume Properties
Accessible surface: 559.046	Positive charged surface: 417.187	Negative charged surface: 141.86	Volume: 322.25
Hydrophobic surface: 430.202	Hydrophilic surface: 128.844

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:

MMs03022308
PUBCHEM-ZINC03613202