MMsINC Database Search


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MMsINC code: MMs00332842

Type: Neutral
Formula: C₂₀H₂₄FN₄+

SMILES:

Fc1cc2nnn(c2cc1)C1CC[NH+](CC1)Cc1cc(ccc1C)C

InChI:

InChI=1/C20H23FN4/c1-14-3-4-15(2)16(11-14)13-24-9-7-18(8-10-24)25-20-6-5-17(21)12-19(20)22-23-25/h3-6,11-12,18H,7-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0762 kcal/mol

Physical Properties
Molecular Weight: 339.438 g/mol	logS: -4.48727	SlogP: 2.96914	Reactive groups: 0

Topological Properties
Globularity: 0.0803369	Sterimol/B1: 2.07228	Sterimol/B2: 3.60492	Sterimol/B3: 4.24485
Sterimol/B4: 7.60493	Sterimol/L: 17.8702

Surface and Volume Properties
Accessible surface: 604.659	Positive charged surface: 367.659	Negative charged surface: 237	Volume: 343.875
Hydrophobic surface: 539.258	Hydrophilic surface: 65.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs00332843
ASINEX-ZINC04399943