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MMsINC code: MMs00378268

Type: Neutral
Formula: C₂₁H₂₅FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H25FN6/c1-16-3-7-18(8-4-16)20(27-13-11-26(2)12-14-27)21-23-24-25-28(21)15-17-5-9-19(22)10-6-17/h3-10,20H,11-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.427 kcal/mol

Physical Properties
Molecular Weight: 380.471 g/mol	logS: -3.28417	SlogP: 2.86762	Reactive groups: 0

Topological Properties
Globularity: 0.154389	Sterimol/B1: 3.3042	Sterimol/B2: 3.78448	Sterimol/B3: 5.64804
Sterimol/B4: 8.8116	Sterimol/L: 15.9103

Surface and Volume Properties
Accessible surface: 630.839	Positive charged surface: 395.845	Negative charged surface: 201.125	Volume: 372.25
Hydrophobic surface: 586.62	Hydrophilic surface: 44.219

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

MMs00378269
ASINEX-ZINC04847929