MMsINC Database Search


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MMsINC code: MMs02843221

Type: Ionized
Formula: C₂₀H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1

InChI:

InChI=1/C20H24N2O4/c23-19-17-6-1-2-7-18(17)20(24)22(19)15-4-3-5-16(14-15)26-13-10-21-8-11-25-12-9-21/h3-5,14H,1-2,6-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7516 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -3.70061	SlogP: 0.7243	Reactive groups: 1

Topological Properties
Globularity: 0.0455219	Sterimol/B1: 2.56427	Sterimol/B2: 3.76608	Sterimol/B3: 3.81275
Sterimol/B4: 8.64426	Sterimol/L: 17.961

Surface and Volume Properties
Accessible surface: 634.116	Positive charged surface: 480.366	Negative charged surface: 153.75	Volume: 348.5
Hydrophobic surface: 527.222	Hydrophilic surface: 106.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02843220
PUBCHEM-ZINC02000936