MMsINC Database Search


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MMsINC code: MMs02121885

Type: Ionized
Formula: C₁₆H₂₀FN₄O+

SMILES:

Fc1ccc(cc1)-c1nc(ncc1CC[NH+]1CCOCC1)N

InChI:

InChI=1/C16H19FN4O/c17-14-3-1-12(2-4-14)15-13(11-19-16(18)20-15)5-6-21-7-9-22-10-8-21/h1-4,11H,5-10H2,(H2,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0633 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -3.50053	SlogP: 0.32247	Reactive groups: 0

Topological Properties
Globularity: 0.136291	Sterimol/B1: 2.48628	Sterimol/B2: 4.59393	Sterimol/B3: 5.01284
Sterimol/B4: 6.81171	Sterimol/L: 14.1688

Surface and Volume Properties
Accessible surface: 537.055	Positive charged surface: 399.8	Negative charged surface: 136.16	Volume: 292.875
Hydrophobic surface: 393.507	Hydrophilic surface: 143.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02121884
KEYORGANICS-ZINC04089329