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ASINEX-ZINC04967377

MMsINC code: MMs00416204

Type: Ionized
Formula: C₂₄H₂₈N₃O₄+

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CC[NH+](CC1)CCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C24H27N3O4/c1-31-19-7-4-6-17(16-19)22(28)25-18-10-14-26(15-11-18)12-5-13-27-23(29)20-8-2-3-9-21(20)24(27)30/h2-4,6-9,16,18H,5,10-15H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -4.55323	SlogP: 1.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0417072	Sterimol/B1: 3.39755	Sterimol/B2: 3.71059	Sterimol/B3: 4.76336
Sterimol/B4: 5.89337	Sterimol/L: 23.6371

Surface and Volume Properties
Accessible surface: 746.733	Positive charged surface: 510.645	Negative charged surface: 236.088	Volume: 411.75
Hydrophobic surface: 600.6	Hydrophilic surface: 146.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00416203
ASINEX-ZINC04967377