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MMsINC code: MMs01260212

Type: Ionized
Formula: C₁₉H₂₉N₂O₄+

SMILES:

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

InChI:

InChI=1/C19H28N2O4/c1-14(22)2-3-15-4-6-18(7-5-15)25-13-17(23)12-21-10-8-16(9-11-21)19(20)24/h4-7,16-17,23H,2-3,8-13H2,1H3,(H2,20,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -1.9493	SlogP: -0.27193	Reactive groups: 1

Topological Properties
Globularity: 0.034842	Sterimol/B1: 2.49731	Sterimol/B2: 2.52803	Sterimol/B3: 4.96084
Sterimol/B4: 5.14361	Sterimol/L: 22.8923

Surface and Volume Properties
Accessible surface: 669.63	Positive charged surface: 484.557	Negative charged surface: 185.073	Volume: 356.375
Hydrophobic surface: 477.455	Hydrophilic surface: 192.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01260211
ENAMINE-ZINC02627991