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ASINEX-ZINC04942605

MMsINC code: MMs00406867

Type: Ionized
Formula: C₂₂H₂₉N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH+](CC1)CC(C)=C)C

InChI:

InChI=1/C22H28N6O2/c1-15(2)13-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-8-6-5-7-16(17)3/h5-8H,1,9-14H2,2-4H3,(H,24,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.918 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -4.10081	SlogP: 1.08682	Reactive groups: 0

Topological Properties
Globularity: 0.136839	Sterimol/B1: 2.75653	Sterimol/B2: 3.59427	Sterimol/B3: 5.38686
Sterimol/B4: 7.66067	Sterimol/L: 16.8446

Surface and Volume Properties
Accessible surface: 648.234	Positive charged surface: 462.98	Negative charged surface: 185.254	Volume: 406.25
Hydrophobic surface: 458.248	Hydrophilic surface: 189.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00406866
ASINEX-ZINC04942605