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ASINEX-ZINC04861999

MMsINC code: MMs00388689

Type: Tautomer
Formula: C₂₃H₂₂N₆O₂

SMILES:

O=C1N=C(Nc2n(nnc12)Cc1ccccc1)C1CCCN(C1)C(=O)c1ccccc1

InChI:

InChI=1/C23H22N6O2/c30-22-19-21(29(27-26-19)14-16-8-3-1-4-9-16)24-20(25-22)18-12-7-13-28(15-18)23(31)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25,30)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.856 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.469 g/mol	logS: -4.41718	SlogP: 3.1094	Reactive groups: 0

Topological Properties
Globularity: 0.0734393	Sterimol/B1: 2.6166	Sterimol/B2: 2.66565	Sterimol/B3: 5.58454
Sterimol/B4: 9.14291	Sterimol/L: 19.1613

Surface and Volume Properties
Accessible surface: 680.72	Positive charged surface: 383.729	Negative charged surface: 296.991	Volume: 386.875
Hydrophobic surface: 527.123	Hydrophilic surface: 153.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs00388688
ASINEX-ZINC04861999