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MMsINC code: MMs00391195

Type: Neutral
Formula: C₂₁H₂₇FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-2-26-12-14-27(15-13-26)20(18-10-6-7-11-19(18)22)21-23-24-25-28(21)16-17-8-4-3-5-9-17/h3-11,20H,2,12-16H2,1H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.156 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -3.08868	SlogP: 0.1151	Reactive groups: 0

Topological Properties
Globularity: 0.12383	Sterimol/B1: 3.18308	Sterimol/B2: 4.75707	Sterimol/B3: 5.24093
Sterimol/B4: 5.67963	Sterimol/L: 16.8444

Surface and Volume Properties
Accessible surface: 606.272	Positive charged surface: 418.795	Negative charged surface: 154.474	Volume: 383.625
Hydrophobic surface: 512.398	Hydrophilic surface: 93.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs00391197
ASINEX-ZINC04873405