MMsINC Database Search


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MMsINC code: MMs00378079

Type: Ionized
Formula: C₁₉H₂₈FN₆+

SMILES:

Fc1ccc(cc1)C(N1CC[NH+](CC1)C)c1nnnn1C1CCCCC1

InChI:

InChI=1/C19H27FN6/c1-24-11-13-25(14-12-24)18(15-7-9-16(20)10-8-15)19-21-22-23-26(19)17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4561 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -2.4891	SlogP: 1.4281	Reactive groups: 0

Topological Properties
Globularity: 0.126706	Sterimol/B1: 3.02561	Sterimol/B2: 3.56333	Sterimol/B3: 5.65007
Sterimol/B4: 8.1957	Sterimol/L: 15.483

Surface and Volume Properties
Accessible surface: 608.423	Positive charged surface: 442.164	Negative charged surface: 133.201	Volume: 357.75
Hydrophobic surface: 535.084	Hydrophilic surface: 73.339

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:

MMs00378077
ASINEX-ZINC04847844