MMsINC Database Search


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MMsINC code: MMs00967837

Type: Ionized
Formula: C₂₀H₃₀FN₅O₂+2

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCC[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C20H28FN5O2/c1-2-25-12-14-26(15-13-25)11-5-10-22-18(27)8-9-19-23-20(24-28-19)16-6-3-4-7-17(16)21/h3-4,6-7H,2,5,8-15H2,1H3,(H,22,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6523 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -3.99305	SlogP: -0.88213	Reactive groups: 0

Topological Properties
Globularity: 0.0440024	Sterimol/B1: 2.39802	Sterimol/B2: 2.67757	Sterimol/B3: 4.71161
Sterimol/B4: 9.03969	Sterimol/L: 20.6813

Surface and Volume Properties
Accessible surface: 722.821	Positive charged surface: 530.977	Negative charged surface: 191.844	Volume: 389.25
Hydrophobic surface: 561.264	Hydrophilic surface: 161.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00967836
CHEMDIV-ZINC04921406