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MMsINC code: MMs03373383

Type: Ionized
Formula: C₁₄H₂₇N₄O₃+

SMILES:

O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1[NH2+]CCCC1

InChI:

InChI=1/C14H26N4O3/c1-9(2)7-11(13(20)17-8-12(15)19)18-14(21)10-5-3-4-6-16-10/h9-11,16H,3-8H2,1-2H3,(H2,15,19)(H,17,20)(H,18,21)/p+1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9449 kcal/mol

Physical Properties
Molecular Weight: 299.395 g/mol	logS: -2.27036	SlogP: -1.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0906595	Sterimol/B1: 2.33721	Sterimol/B2: 3.12626	Sterimol/B3: 5.06501
Sterimol/B4: 7.17457	Sterimol/L: 16.7508

Surface and Volume Properties
Accessible surface: 579.053	Positive charged surface: 444.283	Negative charged surface: 134.77	Volume: 301.75
Hydrophobic surface: 329.883	Hydrophilic surface: 249.17

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03373382
PUBCHEM-ZINC05759535