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MMsINC code: MMs01806826

Type: Ionized
Formula: C₂₀H₃₀N₃O₅+

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCC[NH+](CCC)CCC)=C2O)cc1OC

InChI:

InChI=1/C20H29N3O5/c1-5-8-23(9-6-2)10-7-21-19(25)17-18(24)13-11-15(27-3)16(28-4)12-14(13)22-20(17)26/h11-12H,5-10H2,1-4H3,(H,21,25)(H2,22,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5241 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.10365	SlogP: 0.7461	Reactive groups: 0

Topological Properties
Globularity: 0.0247754	Sterimol/B1: 2.40742	Sterimol/B2: 2.48827	Sterimol/B3: 4.12672
Sterimol/B4: 8.50844	Sterimol/L: 20.6191

Surface and Volume Properties
Accessible surface: 712.3	Positive charged surface: 567.337	Negative charged surface: 144.963	Volume: 385.75
Hydrophobic surface: 522.948	Hydrophilic surface: 189.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01806825
IBS-ZINC02219875