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ASINEX-ZINC04618589

MMsINC code: MMs00356509

Type: Tautomer
Formula: C₂₃H₃₀N₆

SMILES:

n1ccccc1C(N1CCC(CC1)Cc1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C23H30N6/c1-23(2,3)29-22(25-26-27-29)21(20-11-7-8-14-24-20)28-15-12-19(13-16-28)17-18-9-5-4-6-10-18/h4-11,14,19,21H,12-13,15-17H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.017 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.535 g/mol	logS: -3.34858	SlogP: 4.27417	Reactive groups: 0

Topological Properties
Globularity: 0.137274	Sterimol/B1: 2.45786	Sterimol/B2: 3.63336	Sterimol/B3: 5.81738
Sterimol/B4: 8.80535	Sterimol/L: 17.1039

Surface and Volume Properties
Accessible surface: 660.692	Positive charged surface: 418.91	Negative charged surface: 207.987	Volume: 398.75
Hydrophobic surface: 590.257	Hydrophilic surface: 70.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00356508
ASINEX-ZINC04618589