MMsINC Database Search


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MMsINC code: MMs00451349

Type: Neutral
Formula: C₁₄H₂₆N₂O₃

SMILES:

OC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C

InChI:

InChI=1/C14H26N2O3/c1-3-9(2)12(15)13(17)16-8-10-4-6-11(7-5-10)14(18)19/h9-12H,3-8,15H2,1-2H3,(H,16,17)(H,18,19)/t9-,10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6571 kcal/mol

Physical Properties
Molecular Weight: 270.373 g/mol	logS: -1.48501	SlogP: 1.367	Reactive groups: 0

Topological Properties
Globularity: 0.0921727	Sterimol/B1: 2.12495	Sterimol/B2: 3.21843	Sterimol/B3: 3.96569
Sterimol/B4: 6.45136	Sterimol/L: 14.2522

Surface and Volume Properties
Accessible surface: 520.207	Positive charged surface: 379.914	Negative charged surface: 140.293	Volume: 276.25
Hydrophobic surface: 323.431	Hydrophilic surface: 196.776

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.