MMsINC Database Search


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MMsINC code: MMs02828870

Type: Ionized
Formula: C₁₇H₂₂FN₄+

SMILES:

Fc1ccc(cc1)C=1CC[NH+](CC=1)CCCCn1ncnc1

InChI:

InChI=1/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8299 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -2.76348	SlogP: 1.836	Reactive groups: 0

Topological Properties
Globularity: 0.0356906	Sterimol/B1: 2.51608	Sterimol/B2: 3.21235	Sterimol/B3: 3.8032
Sterimol/B4: 4.99422	Sterimol/L: 20.1936

Surface and Volume Properties
Accessible surface: 580.669	Positive charged surface: 421.934	Negative charged surface: 158.735	Volume: 306.75
Hydrophobic surface: 472.13	Hydrophilic surface: 108.539

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

search links for this molecule:

Parent related molecule:

MMs02828869
PUBCHEM-ZINC01895592