MMsINC Database Search


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MMsINC code: MMs03501655

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

OC(=O)C1CCCN(C1)C(CC)c1ncc(cc1)C

InChI:

InChI=1/C15H22N2O2/c1-3-14(13-7-6-11(2)9-16-13)17-8-4-5-12(10-17)15(18)19/h6-7,9,12,14H,3-5,8,10H2,1-2H3,(H,18,19)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9456 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.14526	SlogP: 2.73322	Reactive groups: 0

Topological Properties
Globularity: 0.205462	Sterimol/B1: 2.42298	Sterimol/B2: 3.33457	Sterimol/B3: 4.46376
Sterimol/B4: 9.14023	Sterimol/L: 12.2589

Surface and Volume Properties
Accessible surface: 495.602	Positive charged surface: 353.105	Negative charged surface: 142.497	Volume: 267.375
Hydrophobic surface: 385.119	Hydrophilic surface: 110.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.