MMsINC Database Search


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MMsINC code: MMs00352348

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)CCCCCCNC(=O)c1cccnc1

InChI:

InChI=1/C13H18N2O3/c16-12(17)7-3-1-2-4-9-15-13(18)11-6-5-8-14-10-11/h5-6,8,10H,1-4,7,9H2,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7438 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.27116	SlogP: 1.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0119655	Sterimol/B1: 2.375	Sterimol/B2: 2.37639	Sterimol/B3: 3.66401
Sterimol/B4: 3.90025	Sterimol/L: 19.2579

Surface and Volume Properties
Accessible surface: 520.781	Positive charged surface: 371.147	Negative charged surface: 149.634	Volume: 248
Hydrophobic surface: 363.091	Hydrophilic surface: 157.69

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00352349
ASINEX-ZINC04559796