MMsINC Database Search


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MMsINC code: MMs01498485

Type: Neutral
Formula: C₁₃H₂₃N₄O₃+

SMILES:

O=C1NCC[NH+](C1)CC(=O)NC(=O)NC1CCCCC1

InChI:

InChI=1/C13H22N4O3/c18-11-8-17(7-6-14-11)9-12(19)16-13(20)15-10-4-2-1-3-5-10/h10H,1-9H2,(H,14,18)(H2,15,16,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1459 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -1.65769	SlogP: -1.8404	Reactive groups: 0

Topological Properties
Globularity: 0.0320304	Sterimol/B1: 2.95085	Sterimol/B2: 3.54194	Sterimol/B3: 4.09617
Sterimol/B4: 4.16184	Sterimol/L: 17.6892

Surface and Volume Properties
Accessible surface: 543.421	Positive charged surface: 428.172	Negative charged surface: 115.249	Volume: 274.75
Hydrophobic surface: 347.905	Hydrophilic surface: 195.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01498486
ENAMINE-ZINC03540258