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MMsINC code: MMs03031983

Type: Ionized
Formula: C₁₉H₂₉N₂O₄+

SMILES:

O(CCC)c1ccc(cc1)C(=O)CC[NH+]1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H28N2O4/c1-3-15-25-17-7-5-16(6-8-17)18(22)9-10-20-11-13-21(14-12-20)19(23)24-4-2/h5-8H,3-4,9-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0207 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -2.64402	SlogP: 1.4052	Reactive groups: 0

Topological Properties
Globularity: 0.0255905	Sterimol/B1: 2.84787	Sterimol/B2: 3.27715	Sterimol/B3: 3.88254
Sterimol/B4: 7.44652	Sterimol/L: 21.7531

Surface and Volume Properties
Accessible surface: 688.841	Positive charged surface: 523.421	Negative charged surface: 165.419	Volume: 359.875
Hydrophobic surface: 547.687	Hydrophilic surface: 141.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03031982
PUBCHEM-ZINC03642846