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ASINEX-ZINC04968602

MMsINC code: MMs00417617

Type: Ionized
Formula: C₁₉H₂₉N₄O₃+

SMILES:

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

InChI:

InChI=1/C19H28N4O3/c1-22-8-10-23(11-9-22)14-18(24)21-16-6-4-15(5-7-16)19(25)20-13-17-3-2-12-26-17/h4-7,17H,2-3,8-14H2,1H3,(H,20,25)(H,21,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.34835	SlogP: -0.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0331882	Sterimol/B1: 2.7111	Sterimol/B2: 2.76942	Sterimol/B3: 4.67629
Sterimol/B4: 7.34152	Sterimol/L: 21.0794

Surface and Volume Properties
Accessible surface: 677.587	Positive charged surface: 545.163	Negative charged surface: 132.424	Volume: 363.875
Hydrophobic surface: 538.685	Hydrophilic surface: 138.902

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:

MMs00417616
ASINEX-ZINC04968602