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ASINEX-ZINC04968681

MMsINC code: MMs00417757

Type: Ionized
Formula: C₂₀H₃₁N₄O₃+

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)CN2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C20H30N4O3/c1-2-23-9-11-24(12-10-23)15-19(25)22-17-7-5-16(6-8-17)20(26)21-14-18-4-3-13-27-18/h5-8,18H,2-4,9-15H2,1H3,(H,21,26)(H,22,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5743 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -2.67556	SlogP: -0.2457	Reactive groups: 0

Topological Properties
Globularity: 0.0395698	Sterimol/B1: 2.03394	Sterimol/B2: 2.89817	Sterimol/B3: 5.63457
Sterimol/B4: 7.29885	Sterimol/L: 21.3487

Surface and Volume Properties
Accessible surface: 708.737	Positive charged surface: 553.618	Negative charged surface: 155.119	Volume: 383.875
Hydrophobic surface: 567.928	Hydrophilic surface: 140.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00417756
ASINEX-ZINC04968681