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ASINEX-ZINC04537157

MMsINC code: MMs00349897

Type: Ionized
Formula: C₂₃H₂₈N₃O₄+

SMILES:

O(CCC)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,19-20H,4,11-13H2,1-3H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6369 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -2.95566	SlogP: 1.0619	Reactive groups: 0

Topological Properties
Globularity: 0.085067	Sterimol/B1: 3.17147	Sterimol/B2: 4.69927	Sterimol/B3: 5.94537
Sterimol/B4: 6.25177	Sterimol/L: 20.9365

Surface and Volume Properties
Accessible surface: 720.665	Positive charged surface: 504.725	Negative charged surface: 215.94	Volume: 409.25
Hydrophobic surface: 523.814	Hydrophilic surface: 196.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00349890
ASINEX-ZINC04537157