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MMsINC code: MMs01431490

Type: Neutral
Formula: C₁₅H₂₀N₃O₃+

SMILES:

O=C1NCC[NH+](C1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C15H19N3O3/c1-10(18-8-7-16-14(20)9-18)15(21)17-13-5-3-12(4-6-13)11(2)19/h3-6,10H,7-9H2,1-2H3,(H,16,20)(H,17,21)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7772 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -2.42136	SlogP: -0.7691	Reactive groups: 0

Topological Properties
Globularity: 0.059852	Sterimol/B1: 2.15083	Sterimol/B2: 3.11017	Sterimol/B3: 4.43978
Sterimol/B4: 6.30685	Sterimol/L: 17.0973

Surface and Volume Properties
Accessible surface: 538.089	Positive charged surface: 359.605	Negative charged surface: 178.484	Volume: 283.25
Hydrophobic surface: 358.8	Hydrophilic surface: 179.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01431491
ENAMINE-ZINC03420250