MMsINC Database Search


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MMsINC code: MMs00836761

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC1(N(C)C(=O)N(C)C1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-18-15(20)19(2)17(22,14-11-7-4-8-12-14)16(18,21)13-9-5-3-6-10-13/h3-12,21-22H,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.929 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.78383	SlogP: 2.2972	Reactive groups: 0

Topological Properties
Globularity: 0.388267	Sterimol/B1: 2.04067	Sterimol/B2: 3.62712	Sterimol/B3: 4.4409
Sterimol/B4: 7.00993	Sterimol/L: 10.5441

Surface and Volume Properties
Accessible surface: 474.64	Positive charged surface: 332.327	Negative charged surface: 142.313	Volume: 286
Hydrophobic surface: 382.875	Hydrophilic surface: 91.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.