MMsINC Database Search


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MMsINC code: MMs01139073

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NCCC

InChI:

InChI=1/C16H24N2O3/c1-4-8-17-15(19)14-7-5-6-9-18(14)16(20)13-10-11(2)21-12(13)3/h10,14H,4-9H2,1-3H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.188 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.10615	SlogP: 2.41734	Reactive groups: 0

Topological Properties
Globularity: 0.0971931	Sterimol/B1: 3.06275	Sterimol/B2: 3.99863	Sterimol/B3: 4.57085
Sterimol/B4: 7.72599	Sterimol/L: 15.6868

Surface and Volume Properties
Accessible surface: 562.557	Positive charged surface: 397.136	Negative charged surface: 165.421	Volume: 295.125
Hydrophobic surface: 485.114	Hydrophilic surface: 77.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.