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MMsINC code: MMs00559893

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1092 kcal/mol

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

Topological Properties
Globularity: 0.0353743	Sterimol/B1: 3.00763	Sterimol/B2: 3.2336	Sterimol/B3: 3.97427
Sterimol/B4: 4.2638	Sterimol/L: 17.2234

Surface and Volume Properties
Accessible surface: 538.25	Positive charged surface: 402.145	Negative charged surface: 136.106	Volume: 278.5
Hydrophobic surface: 306.441	Hydrophilic surface: 231.809

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

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Parent related molecule:

MMs00559892
CHEMBLOCK-ZINC04593398