MMsINC Database Search


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MMsINC code: MMs00316759

Type: Neutral
Formula: C₁₈H₂₇FN₅+

SMILES:

Fc1ccc(cc1)C([NH+](CC)CC)c1nnnn1C1CCCCC1

InChI:

InChI=1/C18H26FN5/c1-3-23(4-2)17(14-10-12-15(19)13-11-14)18-20-21-22-24(18)16-8-6-5-7-9-16/h10-13,16-17H,3-9H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4771 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -3.09679	SlogP: 2.5225	Reactive groups: 0

Topological Properties
Globularity: 0.158995	Sterimol/B1: 2.54416	Sterimol/B2: 4.11445	Sterimol/B3: 4.1345
Sterimol/B4: 9.57226	Sterimol/L: 14.027

Surface and Volume Properties
Accessible surface: 573.255	Positive charged surface: 376.448	Negative charged surface: 163.12	Volume: 341.375
Hydrophobic surface: 501.376	Hydrophilic surface: 71.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00316760
ASINEX-ZINC04190589