MMsINC Database Search


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MMsINC code: MMs00342906

Type: Neutral
Formula: C₁₈H₂₀FN₄+

SMILES:

Fc1ccccc1C[NH+]1CCC(n2nnc3c2cccc3)CC1

InChI:

InChI=1/C18H19FN4/c19-16-6-2-1-5-14(16)13-22-11-9-15(10-12-22)23-18-8-4-3-7-17(18)20-21-23/h1-8,15H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9585 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -3.53943	SlogP: 2.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0776862	Sterimol/B1: 2.15142	Sterimol/B2: 3.37162	Sterimol/B3: 4.50962
Sterimol/B4: 5.39244	Sterimol/L: 17.5215

Surface and Volume Properties
Accessible surface: 559.681	Positive charged surface: 337.556	Negative charged surface: 222.125	Volume: 305.75
Hydrophobic surface: 493.238	Hydrophilic surface: 66.443

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

MMs00342907
ASINEX-ZINC04489316