MMsINC Database Search


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MMsINC code: MMs01718530

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)c1cc(n(CC(=O)N)c1C)C

InChI:

InChI=1/C23H22N2O4/c1-15-12-20(16(2)25(15)13-22(24)27)21(26)14-29-23(28)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.614 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.53481	SlogP: 3.56334	Reactive groups: 0

Topological Properties
Globularity: 0.0101057	Sterimol/B1: 2.41587	Sterimol/B2: 2.8292	Sterimol/B3: 3.82484
Sterimol/B4: 6.86616	Sterimol/L: 22.5207

Surface and Volume Properties
Accessible surface: 691.393	Positive charged surface: 383.041	Negative charged surface: 297.28	Volume: 378.125
Hydrophobic surface: 522.572	Hydrophilic surface: 168.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.