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PUBCHEM-ZINC05985947

MMsINC code: MMs03478000

Type: Ionized
Formula: C₂₄H₂₈N₃O₄+

SMILES:

O(CC=C)c1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C24H27N3O4/c1-4-15-31-19-8-5-7-18(16-19)21-20(22(28)17-9-11-25-12-10-17)23(29)24(30)27(21)14-6-13-26(2)3/h4-5,7-12,16,21,29H,1,6,13-15H2,2-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2316 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -3.22634	SlogP: 1.8548	Reactive groups: 1

Topological Properties
Globularity: 0.27612	Sterimol/B1: 5.23173	Sterimol/B2: 5.55031	Sterimol/B3: 5.95336
Sterimol/B4: 9.43996	Sterimol/L: 14.7058

Surface and Volume Properties
Accessible surface: 728.395	Positive charged surface: 522.33	Negative charged surface: 206.065	Volume: 421.625
Hydrophobic surface: 478.915	Hydrophilic surface: 249.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03477995
PUBCHEM-ZINC05985947