MMsINC Database Search


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MMsINC code: MMs00518691

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1C(Cc2ccccc2)(C)C(O)(N(Cc2ncccc2)C1=O)C

InChI:

InChI=1/C18H20N2O3/c1-17(12-14-8-4-3-5-9-14)18(2,22)20(16(21)23-17)13-15-10-6-7-11-19-15/h3-11,22H,12-13H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1026 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.88267	SlogP: 3.01007	Reactive groups: 0

Topological Properties
Globularity: 0.114994	Sterimol/B1: 2.67803	Sterimol/B2: 2.87655	Sterimol/B3: 5.13464
Sterimol/B4: 5.62642	Sterimol/L: 15.7312

Surface and Volume Properties
Accessible surface: 534.039	Positive charged surface: 328.683	Negative charged surface: 205.356	Volume: 305.75
Hydrophobic surface: 420.727	Hydrophilic surface: 113.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.