MMsINC Database Search


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MMsINC code: MMs02137456

Type: Neutral
Formula: C₁₄H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.229 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -0.70091	SlogP: 0.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0262833	Sterimol/B1: 2.58557	Sterimol/B2: 2.92728	Sterimol/B3: 3.59653
Sterimol/B4: 5.98932	Sterimol/L: 17.5867

Surface and Volume Properties
Accessible surface: 548.66	Positive charged surface: 468.528	Negative charged surface: 80.1322	Volume: 278
Hydrophobic surface: 466.573	Hydrophilic surface: 82.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs02137457
MAYBRIDGE-ZINC00131647