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MMsINC code: MMs02812313

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)CC1(CCCC1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C15H20N2O3/c18-13(17-11-12-4-3-7-16-10-12)8-15(9-14(19)20)5-1-2-6-15/h3-4,7,10H,1-2,5-6,8-9,11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4759 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.19316	SlogP: 2.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0854843	Sterimol/B1: 3.01176	Sterimol/B2: 3.93618	Sterimol/B3: 4.97533
Sterimol/B4: 5.37077	Sterimol/L: 14.9008

Surface and Volume Properties
Accessible surface: 519.837	Positive charged surface: 379.879	Negative charged surface: 139.958	Volume: 268.125
Hydrophobic surface: 386.832	Hydrophilic surface: 133.005

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

MMs02812314
PUBCHEM-ZINC01498869