MMsINC Database Search


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MMsINC code: MMs00349397

Type: Ionized
Formula: C₁₈H₂₅N₂O₄+

SMILES:

OC1=C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H24N2O4/c1-3-13-4-6-14(7-5-13)16-15(12(2)22)17(23)18(24)20(16)10-8-19-9-11-21/h4-7,16,19,21,23H,3,8-11H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6429 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -2.63121	SlogP: 0.18457	Reactive groups: 1

Topological Properties
Globularity: 0.174211	Sterimol/B1: 2.28571	Sterimol/B2: 3.66327	Sterimol/B3: 4.78958
Sterimol/B4: 10.6627	Sterimol/L: 14.1259

Surface and Volume Properties
Accessible surface: 622.474	Positive charged surface: 440.962	Negative charged surface: 181.512	Volume: 334.125
Hydrophobic surface: 411.895	Hydrophilic surface: 210.579

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00349391
ASINEX-ZINC04535668