MMsINC Database Search


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MMsINC code: MMs00256860

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)C(C)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H20N2O3/c1-10(2)15(19)18-14(16(20)21-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,14,17H,8H2,1-3H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9148 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.70145	SlogP: 2.02417	Reactive groups: 0

Topological Properties
Globularity: 0.187475	Sterimol/B1: 2.25424	Sterimol/B2: 2.82167	Sterimol/B3: 5.56213
Sterimol/B4: 9.70205	Sterimol/L: 12.7772

Surface and Volume Properties
Accessible surface: 537.323	Positive charged surface: 362.123	Negative charged surface: 170.991	Volume: 287.75
Hydrophobic surface: 407.042	Hydrophilic surface: 130.281

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