MMsINC Database Search


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MMsINC code: MMs00781896

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NCCC(C)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C15H22N2O2/c1-4-14(18)17-13-7-5-12(6-8-13)15(19)16-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3803 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.50165	SlogP: 2.811	Reactive groups: 0

Topological Properties
Globularity: 0.0191531	Sterimol/B1: 2.24783	Sterimol/B2: 2.59879	Sterimol/B3: 3.48939
Sterimol/B4: 6.81672	Sterimol/L: 18.3031

Surface and Volume Properties
Accessible surface: 556.416	Positive charged surface: 378.044	Negative charged surface: 178.372	Volume: 277.625
Hydrophobic surface: 406.845	Hydrophilic surface: 149.571

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.