MMsINC Database Search


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MMsINC code: MMs00454176

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)N(C)C)C=1c2c(N(CC)C(=O)C=1C)cccc2

InChI:

InChI=1/C15H18N2O3/c1-5-17-12-9-7-6-8-11(12)13(10(2)14(17)18)20-15(19)16(3)4/h6-9H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7227 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.57078	SlogP: 2.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0731344	Sterimol/B1: 2.79344	Sterimol/B2: 3.83495	Sterimol/B3: 4.68975
Sterimol/B4: 6.12065	Sterimol/L: 14.2397

Surface and Volume Properties
Accessible surface: 507.363	Positive charged surface: 364.972	Negative charged surface: 142.391	Volume: 268.25
Hydrophobic surface: 434.244	Hydrophilic surface: 73.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.