MMsINC Database Search


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MMsINC code: MMs00265639

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7011 kcal/mol

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

Topological Properties
Globularity: 0.113876	Sterimol/B1: 3.62768	Sterimol/B2: 4.0172	Sterimol/B3: 4.62751
Sterimol/B4: 7.0339	Sterimol/L: 16.0337

Surface and Volume Properties
Accessible surface: 633.888	Positive charged surface: 478.517	Negative charged surface: 155.371	Volume: 366.625
Hydrophobic surface: 459.643	Hydrophilic surface: 174.245

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:

MMs00265638
ASINEX-ZINC02219827