MMsINC Database Search


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MMsINC code: MMs01721425

Type: Neutral
Formula: C₁₈H₂₀N₃O₅+

SMILES:

O(C(=O)c1ccc(cc1NC(=O)C[n+]1ccn(c1)CC=C)C(OC)=O)C

InChI:

InChI=1/C18H19N3O5/c1-4-7-20-8-9-21(12-20)11-16(22)19-15-10-13(17(23)25-2)5-6-14(15)18(24)26-3/h4-6,8-10,12H,1,7,11H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.242 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -3.00885	SlogP: 1.7063	Reactive groups: 0

Topological Properties
Globularity: 0.076655	Sterimol/B1: 1.99959	Sterimol/B2: 3.46626	Sterimol/B3: 4.88645
Sterimol/B4: 11.8348	Sterimol/L: 17.1488

Surface and Volume Properties
Accessible surface: 657.628	Positive charged surface: 507.676	Negative charged surface: 149.952	Volume: 339.5
Hydrophobic surface: 449.623	Hydrophilic surface: 208.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.