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MMsINC code: MMs01680403

Type: Tautomer
Formula: C₁₄H₂₂N₂O₃

SMILES:

OC(=O)C1N(C2CC1CC2)C(=O)NC1CCCCC1

InChI:

InChI=1/C14H22N2O3/c17-13(18)12-9-6-7-11(8-9)16(12)14(19)15-10-4-2-1-3-5-10/h9-12H,1-8H2,(H,15,19)(H,17,18)/t9-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2421 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -1.94464	SlogP: 1.9662	Reactive groups: 0

Topological Properties
Globularity: 0.122769	Sterimol/B1: 3.55989	Sterimol/B2: 3.85461	Sterimol/B3: 4.00115
Sterimol/B4: 5.08694	Sterimol/L: 14.149

Surface and Volume Properties
Accessible surface: 486.396	Positive charged surface: 357.205	Negative charged surface: 129.191	Volume: 259.375
Hydrophobic surface: 383.046	Hydrophilic surface: 103.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs01680402
ENAMINE-ZINC06589347