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MMsINC code: MMs00391318

Type: Neutral
Formula: C₂₁H₂₇FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)CC)c1ccccc1

InChI:

InChI=1/C21H25FN6/c1-2-26-12-14-27(15-13-26)20(18-6-4-3-5-7-18)21-23-24-25-28(21)16-17-8-10-19(22)11-9-17/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)=111.969 kcal/mol

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

Topological Properties
Globularity: 0.119941	Sterimol/B1: 2.77496	Sterimol/B2: 4.83816	Sterimol/B3: 5.10601
Sterimol/B4: 5.73018	Sterimol/L: 17.145

Surface and Volume Properties
Accessible surface: 610.23	Positive charged surface: 419.444	Negative charged surface: 157.704	Volume: 381.75
Hydrophobic surface: 515.005	Hydrophilic surface: 95.225

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

MMs00391320
ASINEX-ZINC04873684