MMsINC Database Search


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MMsINC code: MMs03778381

Type: Ionized
Formula: C₁₉H₂₈N₂O₃

SMILES:

O=C(Nc1ccc(cc1)CC[N+]1(CCCCC1)C)CCCC(=O)[O-]

InChI:

InChI=1/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7533 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -2.36556	SlogP: 1.71827	Reactive groups: 0

Topological Properties
Globularity: 0.0344177	Sterimol/B1: 2.73351	Sterimol/B2: 3.02166	Sterimol/B3: 4.33193
Sterimol/B4: 5.68275	Sterimol/L: 21.7443

Surface and Volume Properties
Accessible surface: 633.14	Positive charged surface: 447.131	Negative charged surface: 186.009	Volume: 345.625
Hydrophobic surface: 465.077	Hydrophilic surface: 168.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03778380
PUBCHEM-ZINC06519735