MMsINC Database Search


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MMsINC code: MMs00381422

Type: Tautomer
Formula: C₂₃H₂₉FN₆

SMILES:

Fc1ccccc1C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C23H29FN6/c1-23(2,3)30-22(25-26-27-30)21(19-11-7-8-12-20(19)24)29-15-13-28(14-16-29)17-18-9-5-4-6-10-18/h4-12,21H,13-17H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.625 kcal/mol

Physical Properties
Molecular Weight: 408.525 g/mol	logS: -3.79188	SlogP: 4.1478	Reactive groups: 0

Topological Properties
Globularity: 0.147647	Sterimol/B1: 4.09557	Sterimol/B2: 4.87443	Sterimol/B3: 5.23075
Sterimol/B4: 6.22374	Sterimol/L: 17.1214

Surface and Volume Properties
Accessible surface: 658.436	Positive charged surface: 400.393	Negative charged surface: 224.476	Volume: 401.75
Hydrophobic surface: 580.82	Hydrophilic surface: 77.616

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:

MMs00381421
ASINEX-ZINC04850242