MMsINC Database Search


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MMsINC code: MMs00512508

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H20N2O3/c1-2-28-23(27)17-12-14-18(15-13-17)25-21(16-8-4-3-5-9-16)24-20-11-7-6-10-19(20)22(25)26/h3-15,21,24H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.125 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.55175	SlogP: 4.7299	Reactive groups: 0

Topological Properties
Globularity: 0.101979	Sterimol/B1: 2.69505	Sterimol/B2: 4.68011	Sterimol/B3: 5.5234
Sterimol/B4: 6.15907	Sterimol/L: 18.4341

Surface and Volume Properties
Accessible surface: 635.986	Positive charged surface: 381.591	Negative charged surface: 254.395	Volume: 360.375
Hydrophobic surface: 527.811	Hydrophilic surface: 108.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.