MMsINC Database Search


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MMsINC code: MMs00378102

Type: Tautomer
Formula: C₂₁H₂₇FN₆+2

SMILES:

Fc1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-26-13-15-27(16-14-26)20(18-7-9-19(22)10-8-18)21-23-24-25-28(21)12-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.96 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -2.82294	SlogP: -0.08063	Reactive groups: 0

Topological Properties
Globularity: 0.138898	Sterimol/B1: 3.14845	Sterimol/B2: 5.06456	Sterimol/B3: 5.6899
Sterimol/B4: 5.87597	Sterimol/L: 16.3732

Surface and Volume Properties
Accessible surface: 621.819	Positive charged surface: 411.285	Negative charged surface: 177.052	Volume: 382
Hydrophobic surface: 529.059	Hydrophilic surface: 92.76

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00378101
ASINEX-ZINC04847852