MMsINC Database Search


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MMsINC code: MMs00403406

Type: Ionized
Formula: C₂₀H₃₁N₆O+

SMILES:

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

InChI:

InChI=1/C20H30N6O/c1-5-20(3,4)26-18(22-23-24-26)14-25-12-10-16(11-13-25)21-19(27)17-9-7-6-8-15(17)2/h6-9,16H,5,10-14H2,1-4H3,(H,21,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4899 kcal/mol

Physical Properties
Molecular Weight: 371.509 g/mol	logS: -3.05852	SlogP: 1.68182	Reactive groups: 0

Topological Properties
Globularity: 0.067783	Sterimol/B1: 2.42946	Sterimol/B2: 3.30674	Sterimol/B3: 5.76862
Sterimol/B4: 6.45567	Sterimol/L: 19.3163

Surface and Volume Properties
Accessible surface: 660.905	Positive charged surface: 426.441	Negative charged surface: 200.863	Volume: 385.5
Hydrophobic surface: 534.405	Hydrophilic surface: 126.5

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:

MMs00403405
ASINEX-ZINC04910225