MMsINC Database Search


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MMsINC code: MMs03002785

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)C(CCCC)CC)cc1

InChI:

InChI=1/C15H22N2O2/c1-3-5-6-11(4-2)15(19)17-13-9-7-12(8-10-13)14(16)18/h7-11H,3-6H2,1-2H3,(H2,16,18)(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7366 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -4.31087	SlogP: 2.9404	Reactive groups: 0

Topological Properties
Globularity: 0.065397	Sterimol/B1: 2.47067	Sterimol/B2: 2.80971	Sterimol/B3: 4.78884
Sterimol/B4: 5.0642	Sterimol/L: 17.3454

Surface and Volume Properties
Accessible surface: 529.025	Positive charged surface: 351.479	Negative charged surface: 177.546	Volume: 271.625
Hydrophobic surface: 352.268	Hydrophilic surface: 176.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.