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MMsINC code: MMs01147827

Type: Ionized
Formula: C₂₁H₂₄FN₄O₂+

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H23FN4O2/c1-25(2)13-12-23-21(27)20-14-19(15-4-10-18(28-3)11-5-15)24-26(20)17-8-6-16(22)7-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.601 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -4.45188	SlogP: 1.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0388516	Sterimol/B1: 3.37053	Sterimol/B2: 3.73526	Sterimol/B3: 4.69652
Sterimol/B4: 9.25541	Sterimol/L: 19.1149

Surface and Volume Properties
Accessible surface: 685.762	Positive charged surface: 473.569	Negative charged surface: 212.194	Volume: 377.5
Hydrophobic surface: 569.69	Hydrophilic surface: 116.072

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:

MMs01147826
COMGENEX-ZINC04572660