MMsINC Database Search


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MMsINC code: MMs00314582

Type: Ionized
Formula: C₁₈H₂₈N₅O₄+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C(=O)C)C)C

InChI:

InChI=1/C18H27N5O4/c1-10-7-22(8-11(2)27-10)9-14-19-16-15(23(14)12(3)13(4)24)17(25)21(6)18(26)20(16)5/h10-12H,7-9H2,1-6H3/p+1/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2512 kcal/mol

Physical Properties
Molecular Weight: 378.453 g/mol	logS: -1.97903	SlogP: 0.2289	Reactive groups: 0

Topological Properties
Globularity: 0.142904	Sterimol/B1: 3.84601	Sterimol/B2: 4.0191	Sterimol/B3: 5.16907
Sterimol/B4: 6.38148	Sterimol/L: 16.1471

Surface and Volume Properties
Accessible surface: 628.81	Positive charged surface: 473.968	Negative charged surface: 154.842	Volume: 365.125
Hydrophobic surface: 452.079	Hydrophilic surface: 176.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00314581
ASINEX-ZINC04170383