MMsINC Database Search


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MMsINC code: MMs00391320

Type: Ionized
Formula: C₂₁H₂₆FN₆+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)CC)c1ccccc1

InChI:

InChI=1/C21H25FN6/c1-2-26-12-14-27(15-13-26)20(18-6-4-3-5-7-18)21-23-24-25-28(21)16-17-8-10-19(22)11-9-17/h3-11,20H,2,12-16H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7801 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -3.11307	SlogP: 1.5322	Reactive groups: 0

Topological Properties
Globularity: 0.117197	Sterimol/B1: 2.82298	Sterimol/B2: 4.80535	Sterimol/B3: 5.174
Sterimol/B4: 5.64963	Sterimol/L: 17.1953

Surface and Volume Properties
Accessible surface: 609.416	Positive charged surface: 413.645	Negative charged surface: 163.328	Volume: 379.75
Hydrophobic surface: 528.111	Hydrophilic surface: 81.305

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:

MMs00391318
ASINEX-ZINC04873684