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ASINEX-ZINC04850422

MMsINC code: MMs00381790

Type: Ionized
Formula: C₂₁H₃₁N₆O₃+

SMILES:

O=C1Nc2c(C=C1C[NH+](C(C)c1nnnn1CCOC)CCCO)cc(cc2C)C

InChI:

InChI=1/C21H30N6O3/c1-14-10-15(2)19-17(11-14)12-18(21(29)22-19)13-26(6-5-8-28)16(3)20-23-24-25-27(20)7-9-30-4/h10-12,16,28H,5-9,13H2,1-4H3,(H,22,29)/p+1/t16-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.518 g/mol	logS: -2.64606	SlogP: 0.66224	Reactive groups: 0

Topological Properties
Globularity: 0.0795786	Sterimol/B1: 2.83044	Sterimol/B2: 3.57625	Sterimol/B3: 4.61853
Sterimol/B4: 7.3234	Sterimol/L: 17.9981

Surface and Volume Properties
Accessible surface: 691.721	Positive charged surface: 471.942	Negative charged surface: 187.231	Volume: 409.625
Hydrophobic surface: 542.821	Hydrophilic surface: 148.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00381789
ASINEX-ZINC04850422