MMsINC Database Search


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MMsINC code: MMs00210198

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O/c1-17-11-13-19(14-12-17)23-15-21(20-9-5-6-10-22(20)26-23)24(27)25-16-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3977 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.75655	SlogP: 5.40662	Reactive groups: 0

Topological Properties
Globularity: 0.0439664	Sterimol/B1: 2.15783	Sterimol/B2: 3.63583	Sterimol/B3: 3.73783
Sterimol/B4: 12.7737	Sterimol/L: 14.8072

Surface and Volume Properties
Accessible surface: 651.051	Positive charged surface: 356.521	Negative charged surface: 283.91	Volume: 358.5
Hydrophobic surface: 595.069	Hydrophilic surface: 55.982

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.