MMsINC Database Search


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MMsINC code: MMs01305319

Type: Ionized
Formula: C₂₁H₂₁FN₃O+

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H20FN3O/c1-24-10-12-25(13-11-24)21(26)18-14-20(15-6-8-16(22)9-7-15)23-19-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8907 kcal/mol

Physical Properties
Molecular Weight: 350.417 g/mol	logS: -4.72606	SlogP: 2.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0822803	Sterimol/B1: 2.57215	Sterimol/B2: 4.38689	Sterimol/B3: 5.84158
Sterimol/B4: 7.7112	Sterimol/L: 16.759

Surface and Volume Properties
Accessible surface: 605.562	Positive charged surface: 392.674	Negative charged surface: 205.22	Volume: 342.375
Hydrophobic surface: 514.448	Hydrophilic surface: 91.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01305318
ENAMINE-ZINC03204266