MMsINC Database Search


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MMsINC code: MMs00381501

Type: Neutral
Formula: C₁₉H₃₀FN₆+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)C(CC)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C19H29FN6/c1-5-16(18-21-22-23-26(18)19(3,4)6-2)24-11-13-25(14-12-24)17-10-8-7-9-15(17)20/h7-10,16H,5-6,11-14H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.504 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -2.7863	SlogP: 2.2205	Reactive groups: 0

Topological Properties
Globularity: 0.0802655	Sterimol/B1: 2.46695	Sterimol/B2: 3.13935	Sterimol/B3: 5.43892
Sterimol/B4: 8.89197	Sterimol/L: 17.369

Surface and Volume Properties
Accessible surface: 617.739	Positive charged surface: 396.339	Negative charged surface: 186.806	Volume: 371.25
Hydrophobic surface: 510.846	Hydrophilic surface: 106.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00381502
ASINEX-ZINC04850277