MMsINC Database Search


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MMsINC code: MMs01989865

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0898 kcal/mol

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

Topological Properties
Globularity: 0.109928	Sterimol/B1: 3.01005	Sterimol/B2: 3.20399	Sterimol/B3: 5.03294
Sterimol/B4: 6.02989	Sterimol/L: 14.6474

Surface and Volume Properties
Accessible surface: 529.717	Positive charged surface: 355.039	Negative charged surface: 174.678	Volume: 288
Hydrophobic surface: 362.043	Hydrophilic surface: 167.674

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.