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MMsINC code: MMs00380259

Type: Neutral
Formula: C₂₁H₂₉FN₆

SMILES:

Fc1ccc(cc1)C(N1CCN(CC1)CC=C)c1nnnn1C1CCCCC1

InChI:

InChI=1/C21H29FN6/c1-2-12-26-13-15-27(16-14-26)20(17-8-10-18(22)11-9-17)21-23-24-25-28(21)19-6-4-3-5-7-19/h2,8-11,19-20H,1,3-7,12-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1311 kcal/mol

Physical Properties
Molecular Weight: 384.503 g/mol	logS: -3.00972	SlogP: 3.4014	Reactive groups: 0

Topological Properties
Globularity: 0.123203	Sterimol/B1: 2.40186	Sterimol/B2: 4.11522	Sterimol/B3: 6.41555
Sterimol/B4: 8.69172	Sterimol/L: 16.4767

Surface and Volume Properties
Accessible surface: 645.649	Positive charged surface: 422.11	Negative charged surface: 190.38	Volume: 382.125
Hydrophobic surface: 568.563	Hydrophilic surface: 77.086

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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Ions/Tautomers related molecules

MMs00380260
ASINEX-ZINC04849729