MMsINC Database Search


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MMsINC code: MMs02102526

Type: Neutral
Formula: C₁₈H₂₂FN₅+2

SMILES:

Fc1ccc(cc1)-c1[nH+]c2n(c1)C(N1CC[NH+](CC1)C)=CC(=N2)C

InChI:

InChI=1/C18H20FN5/c1-13-11-17(23-9-7-22(2)8-10-23)24-12-16(21-18(24)20-13)14-3-5-15(19)6-4-14/h3-6,11-12H,7-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9784 kcal/mol

Physical Properties
Molecular Weight: 327.407 g/mol	logS: -4.31002	SlogP: 0.843	Reactive groups: 0

Topological Properties
Globularity: 0.0685288	Sterimol/B1: 2.03684	Sterimol/B2: 2.92533	Sterimol/B3: 3.8438
Sterimol/B4: 10.8479	Sterimol/L: 14.4312

Surface and Volume Properties
Accessible surface: 586.217	Positive charged surface: 433.823	Negative charged surface: 152.395	Volume: 321.875
Hydrophobic surface: 457.783	Hydrophilic surface: 128.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02102527
KEYORGANICS-ZINC01395114