MMsINC Database Search


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MMsINC code: MMs01978327

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)NC(Nc1ccc(cc1C)C)C(=O)c1ccccc1)C

InChI:

InChI=1/C18H20N2O3/c1-12-9-10-15(13(2)11-12)19-17(20-18(22)23-3)16(21)14-7-5-4-6-8-14/h4-11,17,19H,1-3H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9039 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.0451	SlogP: 3.28034	Reactive groups: 0

Topological Properties
Globularity: 0.125396	Sterimol/B1: 2.36491	Sterimol/B2: 5.24719	Sterimol/B3: 5.81265
Sterimol/B4: 5.85444	Sterimol/L: 16.0412

Surface and Volume Properties
Accessible surface: 578.336	Positive charged surface: 360.781	Negative charged surface: 217.555	Volume: 307.625
Hydrophobic surface: 497.502	Hydrophilic surface: 80.834

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.