MMsINC Database Search


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MMsINC code: MMs00559891

Type: Ionized
Formula: C₁₃H₂₃N₄O₃+

SMILES:

O=C1NC(=O)CC1N1CC[NH+](CC1)CC(=O)NC(C)C

InChI:

InChI=1/C13H22N4O3/c1-9(2)14-12(19)8-16-3-5-17(6-4-16)10-7-11(18)15-13(10)20/h9-10H,3-8H2,1-2H3,(H,14,19)(H,15,18,20)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1329 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -0.9284	SlogP: -2.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0461307	Sterimol/B1: 2.48024	Sterimol/B2: 2.57956	Sterimol/B3: 4.00046
Sterimol/B4: 5.48261	Sterimol/L: 16.8635

Surface and Volume Properties
Accessible surface: 538.759	Positive charged surface: 404.869	Negative charged surface: 133.89	Volume: 277
Hydrophobic surface: 310.445	Hydrophilic surface: 228.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00559890
CHEMBLOCK-ZINC04593397