MMsINC Database Search


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MMsINC code: MMs00070423

Type: Ionized
Formula: C₁₉H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCN1C(C(C(=O)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C19H24N2O4/c1-14(22)16-17(15-6-3-2-4-7-15)21(19(24)18(16)23)9-5-8-20-10-12-25-13-11-20/h2-4,6-7,16-17H,5,8-13H2,1H3/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8099 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -2.36715	SlogP: -0.2551	Reactive groups: 0

Topological Properties
Globularity: 0.107495	Sterimol/B1: 3.54814	Sterimol/B2: 4.53911	Sterimol/B3: 4.73841
Sterimol/B4: 6.92053	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 602.233	Positive charged surface: 417.437	Negative charged surface: 184.796	Volume: 340.75
Hydrophobic surface: 457.807	Hydrophilic surface: 144.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00070418
ASINEX-ZINC00077685