MMsINC Database Search


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MMsINC code: MMs00348945

Type: Ionized
Formula: C₁₈H₂₆N₃O₄+

SMILES:

O=C1C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H25N3O4/c1-12(23)15-16(13-4-6-14(7-5-13)20(2)3)21(18(25)17(15)24)10-8-19-9-11-22/h4-7,15-16,19,22H,8-11H2,1-3H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.027 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -1.46782	SlogP: -0.9386	Reactive groups: 0

Topological Properties
Globularity: 0.153708	Sterimol/B1: 2.38771	Sterimol/B2: 3.09511	Sterimol/B3: 4.56369
Sterimol/B4: 10.8314	Sterimol/L: 13.6766

Surface and Volume Properties
Accessible surface: 635.726	Positive charged surface: 474.179	Negative charged surface: 161.547	Volume: 344.125
Hydrophobic surface: 447.805	Hydrophilic surface: 187.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00348940
ASINEX-ZINC04535190