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ASINEX-ZINC04908621

MMsINC code: MMs00402581

Type: Ionized
Formula: C₂₄H₃₂N₃O₄+

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C24H31N3O4/c1-4-17-5-8-19(9-6-17)25-23(28)16-27-13-11-20(12-14-27)26-24(29)18-7-10-21(30-2)22(15-18)31-3/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,25,28)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.537 g/mol	logS: -5.04322	SlogP: 1.68197	Reactive groups: 0

Topological Properties
Globularity: 0.0320631	Sterimol/B1: 3.64205	Sterimol/B2: 4.19767	Sterimol/B3: 4.2624
Sterimol/B4: 6.51107	Sterimol/L: 24.3106

Surface and Volume Properties
Accessible surface: 782.131	Positive charged surface: 589.971	Negative charged surface: 192.159	Volume: 431.125
Hydrophobic surface: 650.303	Hydrophilic surface: 131.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00402580
ASINEX-ZINC04908621