MMsINC Database Search


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MMsINC code: MMs01143733

Type: Ionized
Formula: C₂₀H₂₂FN₄O+

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2ccccc2)cc1

InChI:

InChI=1/C20H21FN4O/c1-24(2)13-12-22-20(26)19-14-18(15-6-4-3-5-7-15)23-25(19)17-10-8-16(21)9-11-17/h3-11,14H,12-13H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2326 kcal/mol

Physical Properties
Molecular Weight: 353.421 g/mol	logS: -4.4015	SlogP: 1.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0492543	Sterimol/B1: 3.37835	Sterimol/B2: 3.7295	Sterimol/B3: 5.86785
Sterimol/B4: 8.03769	Sterimol/L: 17.0605

Surface and Volume Properties
Accessible surface: 644.189	Positive charged surface: 412.196	Negative charged surface: 231.993	Volume: 350.625
Hydrophobic surface: 536.576	Hydrophilic surface: 107.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01143732
COMGENEX-ZINC04512647