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MMsINC code: MMs01809997

Type: Ionized
Formula: C₁₉H₂₂FN₄O₂+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)CCNC(=O)c1ccncc1

InChI:

InChI=1/C19H21FN4O2/c20-17-3-1-2-16(14-17)19(26)24-12-10-23(11-13-24)9-8-22-18(25)15-4-6-21-7-5-15/h1-7,14H,8-13H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4015 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -2.42467	SlogP: -0.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0483946	Sterimol/B1: 2.44381	Sterimol/B2: 3.69556	Sterimol/B3: 4.94921
Sterimol/B4: 5.63641	Sterimol/L: 18.9515

Surface and Volume Properties
Accessible surface: 632.364	Positive charged surface: 439.446	Negative charged surface: 192.918	Volume: 343.125
Hydrophobic surface: 515.449	Hydrophilic surface: 116.915

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:

MMs01809996
IBS-ZINC02229961