MMsINC Database Search


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MMsINC code: MMs00354458

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C23H22N2O/c1-17(2)22(20-11-7-4-8-12-20)24-25-23(26)21-15-13-19(14-16-21)18-9-5-3-6-10-18/h3-17H,1-2H3,(H,25,26)/b24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.873 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -6.67423	SlogP: 5.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0154083	Sterimol/B1: 2.31923	Sterimol/B2: 2.5967	Sterimol/B3: 4.90514
Sterimol/B4: 6.75909	Sterimol/L: 20.5516

Surface and Volume Properties
Accessible surface: 640.491	Positive charged surface: 327.191	Negative charged surface: 302.943	Volume: 352.25
Hydrophobic surface: 548.493	Hydrophilic surface: 91.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.