MMsINC Database Search


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MMsINC code: MMs02867578

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C/1N(NC(=C)\C\1=C\C=C\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O/c1-15-11-13-18(14-12-15)22-20(23)19(16(2)21-22)10-6-9-17-7-4-3-5-8-17/h3-14,21H,2H2,1H3/b9-6+,19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.812 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.77884	SlogP: 3.99972	Reactive groups: 1

Topological Properties
Globularity: 0.00936063	Sterimol/B1: 2.55011	Sterimol/B2: 3.26023	Sterimol/B3: 3.68952
Sterimol/B4: 4.7537	Sterimol/L: 19.4861

Surface and Volume Properties
Accessible surface: 575.386	Positive charged surface: 301.533	Negative charged surface: 273.853	Volume: 310.625
Hydrophobic surface: 490.606	Hydrophilic surface: 84.78

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