MMsINC Database Search


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MMsINC code: MMs03163081

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NC(C)(C)C)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C15H22N2O2/c1-10(2)13(18)16-12-8-6-7-11(9-12)14(19)17-15(3,4)5/h6-10H,1-5H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4166 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.12563	SlogP: 2.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0603612	Sterimol/B1: 2.1934	Sterimol/B2: 2.63131	Sterimol/B3: 4.58913
Sterimol/B4: 7.72756	Sterimol/L: 15.3666

Surface and Volume Properties
Accessible surface: 524.119	Positive charged surface: 347.127	Negative charged surface: 176.992	Volume: 276
Hydrophobic surface: 379.044	Hydrophilic surface: 145.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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.