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ASINEX-ZINC04316540

MMsINC code: MMs00325283

Type: Ionized
Formula: C₂₂H₂₉N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCc1ccccc1)N1CC[NH+](CC1)CC(C)=C)C

InChI:

InChI=1/C22H28N6O2/c1-16(2)15-26-11-13-27(14-12-26)21-23-19-18(20(29)24-22(30)25(19)3)28(21)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1702 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -3.68836	SlogP: 0.97277	Reactive groups: 0

Topological Properties
Globularity: 0.0844464	Sterimol/B1: 3.39626	Sterimol/B2: 4.38236	Sterimol/B3: 5.03793
Sterimol/B4: 10.009	Sterimol/L: 16.5539

Surface and Volume Properties
Accessible surface: 687.46	Positive charged surface: 486.003	Negative charged surface: 201.457	Volume: 408
Hydrophobic surface: 495.282	Hydrophilic surface: 192.178

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:

MMs00325282
ASINEX-ZINC04316540