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ASINEX-ZINC04231290

MMsINC code: MMs00320858

Type: Ionized
Formula: C₂₄H₃₁N₄O₃+

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(CC[NH+](CC)CC)C(=O)Nc1ccccc1

InChI:

InChI=1/C24H30N4O3/c1-4-27(5-2)13-14-28(24(30)25-20-9-7-6-8-10-20)17-19-15-18-11-12-21(31-3)16-22(18)26-23(19)29/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,25,30)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5028 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.53474	SlogP: 2.4895	Reactive groups: 0

Topological Properties
Globularity: 0.154618	Sterimol/B1: 2.08614	Sterimol/B2: 2.52853	Sterimol/B3: 6.73587
Sterimol/B4: 11.901	Sterimol/L: 17.3142

Surface and Volume Properties
Accessible surface: 722.482	Positive charged surface: 505.056	Negative charged surface: 217.426	Volume: 429.75
Hydrophobic surface: 593.442	Hydrophilic surface: 129.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00320857
ASINEX-ZINC04231290