MMsINC Database Search


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MMsINC code: MMs03096818

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(\N=C(\c1ccccc1)/c1ccncc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H22N2O2/c1-23(2,3)20-11-9-19(10-12-20)22(26)27-25-21(17-7-5-4-6-8-17)18-13-15-24-16-14-18/h4-16H,1-3H3/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.714 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.51036	SlogP: 4.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0260707	Sterimol/B1: 2.39976	Sterimol/B2: 4.45647	Sterimol/B3: 4.84229
Sterimol/B4: 6.41016	Sterimol/L: 18.3785

Surface and Volume Properties
Accessible surface: 632.094	Positive charged surface: 384.776	Negative charged surface: 247.318	Volume: 362.375
Hydrophobic surface: 513.015	Hydrophilic surface: 119.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.