MMsINC Database Search


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MMsINC code: MMs02137457

Type: Ionized
Formula: C₁₄H₂₃N₄O₂+

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C14H22N4O2/c1-17(2)6-5-15-14(19)12-3-4-13(16-11-12)18-7-9-20-10-8-18/h3-4,11H,5-10H2,1-2H3,(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9161 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -0.67652	SlogP: -1.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0456512	Sterimol/B1: 2.12581	Sterimol/B2: 3.70426	Sterimol/B3: 4.59804
Sterimol/B4: 4.80135	Sterimol/L: 17.626

Surface and Volume Properties
Accessible surface: 551.281	Positive charged surface: 478.597	Negative charged surface: 72.6843	Volume: 286.375
Hydrophobic surface: 408.434	Hydrophilic surface: 142.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02137456
MAYBRIDGE-ZINC00131647