MMsINC Database Search


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MMsINC code: MMs00392255

Type: Ionized
Formula: C₂₁H₂₆FN₆+

SMILES:

Fc1ccccc1C(N1CC[NH+](CC1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-26-13-15-27(16-14-26)20(18-9-5-6-10-19(18)22)21-23-24-25-28(21)12-11-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.86 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -2.84733	SlogP: 1.33647	Reactive groups: 0

Topological Properties
Globularity: 0.239289	Sterimol/B1: 2.47486	Sterimol/B2: 3.94707	Sterimol/B3: 6.62564
Sterimol/B4: 10.6186	Sterimol/L: 15.3646

Surface and Volume Properties
Accessible surface: 639.5	Positive charged surface: 407.614	Negative charged surface: 199.224	Volume: 379.75
Hydrophobic surface: 555.494	Hydrophilic surface: 84.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00392253
ASINEX-ZINC04875437