MMsINC Database Search


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MMsINC code: MMs00403398

Type: Ionized
Formula: C₁₉H₂₉N₆O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1nnnn1C(C)(C)C)c1ccccc1C

InChI:

InChI=1/C19H28N6O/c1-14-7-5-6-8-16(14)18(26)20-15-9-11-24(12-10-15)13-17-21-22-23-25(17)19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3808 kcal/mol

Physical Properties
Molecular Weight: 357.482 g/mol	logS: -2.85675	SlogP: 1.29172	Reactive groups: 0

Topological Properties
Globularity: 0.0633343	Sterimol/B1: 2.30471	Sterimol/B2: 3.37866	Sterimol/B3: 5.27779
Sterimol/B4: 6.78306	Sterimol/L: 18.6204

Surface and Volume Properties
Accessible surface: 641.995	Positive charged surface: 414.005	Negative charged surface: 193.922	Volume: 367
Hydrophobic surface: 519.454	Hydrophilic surface: 122.541

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

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:

MMs00403397
ASINEX-ZINC04910212