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ASINEX-ZINC04986867

MMsINC code: MMs00423513

Type: Ionized
Formula: C₂₄H₃₁N₄O₃+

SMILES:

OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H30N4O3/c29-21-15-22(28(17-21)24(31)26-19-9-5-2-6-10-19)23(30)25-20-11-13-27(14-12-20)16-18-7-3-1-4-8-18/h1-10,20-22,29H,11-17H2,(H,25,30)(H,26,31)/p+1/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9438 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -3.83662	SlogP: 1.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0459447	Sterimol/B1: 3.61096	Sterimol/B2: 4.25413	Sterimol/B3: 6.28712
Sterimol/B4: 6.44721	Sterimol/L: 21.4798

Surface and Volume Properties
Accessible surface: 752.553	Positive charged surface: 515.834	Negative charged surface: 236.718	Volume: 425.375
Hydrophobic surface: 623.033	Hydrophilic surface: 129.52

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

search links for this molecule:

Parent related molecule:

MMs00423512
ASINEX-ZINC04986867