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MMsINC code: MMs00309704

Type: Ionized
Formula: C₁₈H₂₄FN₆O₂+

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCC[NH+](C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23FN6O2/c1-22(2)10-9-20-17-21-15-14(16(26)24(4)18(27)23(15)3)25(17)11-12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.54808 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -3.02291	SlogP: 0.5351	Reactive groups: 0

Topological Properties
Globularity: 0.112715	Sterimol/B1: 2.34328	Sterimol/B2: 2.97355	Sterimol/B3: 4.721
Sterimol/B4: 10.6196	Sterimol/L: 15.5234

Surface and Volume Properties
Accessible surface: 640.781	Positive charged surface: 499.335	Negative charged surface: 141.447	Volume: 358.25
Hydrophobic surface: 481.299	Hydrophilic surface: 159.482

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:

MMs00309703
ASINEX-ZINC04135562