MMsINC Database Search


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MMsINC code: MMs00294597

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O1CCCC1CNC(=O)c1cnc2c(cccc2)c1O

InChI:

InChI=1/C15H16N2O3/c18-14-11-5-1-2-6-13(11)16-9-12(14)15(19)17-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,18)(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4285 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.45262	SlogP: 1.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0251406	Sterimol/B1: 3.09831	Sterimol/B2: 3.20293	Sterimol/B3: 3.8509
Sterimol/B4: 4.6312	Sterimol/L: 16.7237

Surface and Volume Properties
Accessible surface: 506.831	Positive charged surface: 351.614	Negative charged surface: 149.681	Volume: 258.375
Hydrophobic surface: 402.521	Hydrophilic surface: 104.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.