MMsINC Database Search


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MMsINC code: MMs00270258

Type: Ionized
Formula: C₁₆H₂₆N₅O₃+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC)C

InChI:

InChI=1/C16H25N5O3/c1-6-21-12(9-20-7-10(2)24-11(3)8-20)17-14-13(21)15(22)19(5)16(23)18(14)4/h10-11H,6-9H2,1-5H3/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7445 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -1.64032	SlogP: 0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0985728	Sterimol/B1: 2.46937	Sterimol/B2: 3.32742	Sterimol/B3: 4.34196
Sterimol/B4: 8.76163	Sterimol/L: 16.2004

Surface and Volume Properties
Accessible surface: 589.834	Positive charged surface: 470.317	Negative charged surface: 119.516	Volume: 328
Hydrophobic surface: 420.718	Hydrophilic surface: 169.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00270257
ASINEX-ZINC02362865