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ASINEX-ZINC04027532

MMsINC code: MMs00297339

Type: Ionized
Formula: C₂₆H₂₄N₃O₂-

SMILES:

O=C([O-])C(NC1=NC(Cc2c1ccc1c2cccc1)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C26H25N3O2/c1-26(2)14-21-18-8-4-3-7-16(18)11-12-20(21)24(29-26)28-23(25(30)31)13-17-15-27-22-10-6-5-9-19(17)22/h3-12,15,23,27H,13-14H2,1-2H3,(H,28,29)(H,30,31)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.991 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.497 g/mol	logS: -6.71751	SlogP: 3.35314	Reactive groups: 0

Topological Properties
Globularity: 0.141392	Sterimol/B1: 2.19208	Sterimol/B2: 3.57357	Sterimol/B3: 7.10614
Sterimol/B4: 7.77877	Sterimol/L: 16.7882

Surface and Volume Properties
Accessible surface: 646.543	Positive charged surface: 367.882	Negative charged surface: 266.899	Volume: 407.625
Hydrophobic surface: 498.822	Hydrophilic surface: 147.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00297338
ASINEX-ZINC04027532