MMsINC Database Search


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MMsINC code: MMs03080222

Type: Ionized
Formula: C₁₈H₂₀FN₄O+

SMILES:

Fc1c2nc3c(cccc3C(=O)NCC[NH+](C)C)c(N)c2ccc1

InChI:

InChI=1/C18H19FN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1628 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -3.85559	SlogP: 0.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0416533	Sterimol/B1: 2.17768	Sterimol/B2: 4.8006	Sterimol/B3: 5.38986
Sterimol/B4: 7.06941	Sterimol/L: 15.375

Surface and Volume Properties
Accessible surface: 567.603	Positive charged surface: 397.996	Negative charged surface: 157.964	Volume: 314.625
Hydrophobic surface: 414.791	Hydrophilic surface: 152.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03080221
PUBCHEM-ZINC03871124