MMsINC Database Search


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MMsINC code: MMs01206150

Type: Ionized
Formula: C₁₇H₂₄FN₄O+

SMILES:

Fc1ccc(-n2ncc(C(=O)NCC[NH+](C)C)c2CCC)cc1

InChI:

InChI=1/C17H23FN4O/c1-4-5-16-15(17(23)19-10-11-21(2)3)12-20-22(16)14-8-6-13(18)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8132 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -2.88378	SlogP: 0.83817	Reactive groups: 0

Topological Properties
Globularity: 0.0306067	Sterimol/B1: 2.17702	Sterimol/B2: 2.99398	Sterimol/B3: 3.62609
Sterimol/B4: 8.33587	Sterimol/L: 18.3667

Surface and Volume Properties
Accessible surface: 602.68	Positive charged surface: 436.893	Negative charged surface: 165.787	Volume: 323.625
Hydrophobic surface: 471.412	Hydrophilic surface: 131.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01206149
COMGENEX-ZINC06774134