MMsINC Database Search


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MMsINC code: MMs03844353

Type: Neutral
Formula: C₁₇H₂₁FN₅O₂+

SMILES:

Fc1ccc(cc1)CN1C2=C(NC1=[N+](CC)CC)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H20FN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-6-8-12(18)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5701 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -3.4657	SlogP: 1.2563	Reactive groups: 0

Topological Properties
Globularity: 0.257993	Sterimol/B1: 2.11947	Sterimol/B2: 2.3895	Sterimol/B3: 5.71074
Sterimol/B4: 9.46842	Sterimol/L: 12.8716

Surface and Volume Properties
Accessible surface: 553.301	Positive charged surface: 369.486	Negative charged surface: 183.815	Volume: 321.625
Hydrophobic surface: 378.348	Hydrophilic surface: 174.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.