MMsINC Database Search


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MMsINC code: MMs02921903

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C(N(CC=C)CC=C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O/c1-4-14-25(15-5-2)23(26)20-16-22(18-12-10-17(3)11-13-18)24-21-9-7-6-8-19(20)21/h4-13,16H,1-2,14-15H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5205 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.87512	SlogP: 5.02442	Reactive groups: 0

Topological Properties
Globularity: 0.13265	Sterimol/B1: 3.99725	Sterimol/B2: 4.44586	Sterimol/B3: 5.42572
Sterimol/B4: 9.51764	Sterimol/L: 14.6864

Surface and Volume Properties
Accessible surface: 633.947	Positive charged surface: 347.844	Negative charged surface: 278.137	Volume: 357.5
Hydrophobic surface: 491.521	Hydrophilic surface: 142.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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.