MMsINC Database Search


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MMsINC code: MMs00111818

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1cc(ccc1)C

InChI:

InChI=1/C15H18N2O3/c1-11-3-2-4-12(9-11)17-14(18)10-13(15(17)19)16-5-7-20-8-6-16/h2-4,9,13H,5-8,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0794 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.56234	SlogP: 0.95912	Reactive groups: 0

Topological Properties
Globularity: 0.0682922	Sterimol/B1: 2.81478	Sterimol/B2: 3.73233	Sterimol/B3: 3.91046
Sterimol/B4: 5.06552	Sterimol/L: 15.1631

Surface and Volume Properties
Accessible surface: 498.923	Positive charged surface: 345.73	Negative charged surface: 153.193	Volume: 263.75
Hydrophobic surface: 418.899	Hydrophilic surface: 80.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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.