MMsINC Database Search


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MMsINC code: MMs00064212

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)NC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O3/c1-13(2)21-18(23)17(12-14-8-4-3-5-9-14)22-19(24)15-10-6-7-11-16(15)20(22)25/h3-11,13,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4653 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.59109	SlogP: 2.41847	Reactive groups: 0

Topological Properties
Globularity: 0.116715	Sterimol/B1: 2.95183	Sterimol/B2: 3.61591	Sterimol/B3: 4.85168
Sterimol/B4: 8.34971	Sterimol/L: 14.7135

Surface and Volume Properties
Accessible surface: 583.126	Positive charged surface: 335.651	Negative charged surface: 247.475	Volume: 329.375
Hydrophobic surface: 462.555	Hydrophilic surface: 120.571

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