MMsINC Database Search


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MMsINC code: MMs00566847

Type: Ionized
Formula: C₁₈H₂₀FN₄+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2nc3n(c2)C=CC=C3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4317 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -2.78127	SlogP: 1.6912	Reactive groups: 0

Topological Properties
Globularity: 0.0412343	Sterimol/B1: 2.63196	Sterimol/B2: 3.06854	Sterimol/B3: 3.93708
Sterimol/B4: 6.2425	Sterimol/L: 18.2851

Surface and Volume Properties
Accessible surface: 573.386	Positive charged surface: 368.31	Negative charged surface: 205.076	Volume: 309.625
Hydrophobic surface: 510.228	Hydrophilic surface: 63.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00566845
CHEMBLOCK-ZINC04628996