MMsINC Database Search


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MMsINC code: MMs00730869

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(C(=O)Nc1ccccc1C(OCC)=O)C

InChI:

InChI=1/C23H20N2O4/c1-3-29-23(28)16-10-4-5-12-18(16)24-21(26)14(2)25-19-13-7-9-15-8-6-11-17(20(15)19)22(25)27/h4-14H,3H2,1-2H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.473 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.51384	SlogP: 4.0039	Reactive groups: 0

Topological Properties
Globularity: 0.0703145	Sterimol/B1: 2.65983	Sterimol/B2: 3.15693	Sterimol/B3: 5.26973
Sterimol/B4: 8.51043	Sterimol/L: 18.0606

Surface and Volume Properties
Accessible surface: 660.494	Positive charged surface: 388.346	Negative charged surface: 260.796	Volume: 365.25
Hydrophobic surface: 544.787	Hydrophilic surface: 115.707

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.