MMsINC Database Search


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MMsINC code: MMs01989866

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)C(CC)C

InChI:

InChI=1/C16H22N2O3/c1-3-12(2)17-7-9-18(10-8-17)15(19)13-5-4-6-14(11-13)16(20)21/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8973 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.29734	SlogP: 1.9411	Reactive groups: 0

Topological Properties
Globularity: 0.117407	Sterimol/B1: 3.11031	Sterimol/B2: 3.21711	Sterimol/B3: 4.83548
Sterimol/B4: 6.72148	Sterimol/L: 13.6357

Surface and Volume Properties
Accessible surface: 530.715	Positive charged surface: 356.662	Negative charged surface: 174.054	Volume: 288.5
Hydrophobic surface: 363.236	Hydrophilic surface: 167.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.