MMsINC Database Search


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MMsINC code: MMs00425291

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(C)C)c1ccccc1CN1c2c(cccc2)C(NC(=O)C)C1=O

InChI:

InChI=1/C20H22N2O3/c1-13(2)25-18-11-7-4-8-15(18)12-22-17-10-6-5-9-16(17)19(20(22)24)21-14(3)23/h4-11,13,19H,12H2,1-3H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0718 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.25601	SlogP: 3.5597	Reactive groups: 0

Topological Properties
Globularity: 0.120762	Sterimol/B1: 2.07887	Sterimol/B2: 3.61117	Sterimol/B3: 5.23725
Sterimol/B4: 8.41258	Sterimol/L: 12.7313

Surface and Volume Properties
Accessible surface: 583.306	Positive charged surface: 366.716	Negative charged surface: 216.59	Volume: 336.25
Hydrophobic surface: 480.82	Hydrophilic surface: 102.486

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.