MMsINC Database Search


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MMsINC code: MMs00096124

Type: Tautomer
Formula: C₁₈H₂₂F₂N₂+2

SMILES:

Fc1cc(F)ccc1C[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H20F2N2/c19-17-7-6-16(18(20)12-17)14-22-10-8-21(9-11-22)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5984 kcal/mol

Physical Properties
Molecular Weight: 304.384 g/mol	logS: -3.61214	SlogP: 0.9812	Reactive groups: 0

Topological Properties
Globularity: 0.103329	Sterimol/B1: 2.75022	Sterimol/B2: 3.19427	Sterimol/B3: 4.57377
Sterimol/B4: 6.473	Sterimol/L: 15.955

Surface and Volume Properties
Accessible surface: 553.101	Positive charged surface: 365.695	Negative charged surface: 187.406	Volume: 308
Hydrophobic surface: 517.081	Hydrophilic surface: 36.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00096123
ASINEX-ZINC00237306