MMsINC Database Search


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MMsINC code: MMs01709405

Type: Neutral
Formula: C₁₄H₂₁N₂O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C14H20N2O3/c1-9-13(11(3)17)10(2)15-14(9)12(18)8-16-4-6-19-7-5-16/h15H,4-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9863 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -1.23704	SlogP: -0.06806	Reactive groups: 0

Topological Properties
Globularity: 0.0609232	Sterimol/B1: 2.07505	Sterimol/B2: 2.68816	Sterimol/B3: 4.41953
Sterimol/B4: 7.18248	Sterimol/L: 15.2634

Surface and Volume Properties
Accessible surface: 512.695	Positive charged surface: 372.943	Negative charged surface: 139.752	Volume: 268.625
Hydrophobic surface: 397.813	Hydrophilic surface: 114.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01709406
ENAMINE-ZINC06881201