MMsINC Database Search


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MMsINC code: MMs02204410

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(cnc2\C=C\c1ccccc1)C

InChI:

InChI=1/C20H16N2/c1-14-13-21-18(12-11-15-7-3-2-4-8-15)20-19(14)16-9-5-6-10-17(16)22-20/h2-13,22H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4865 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -4.82399	SlogP: 5.19492	Reactive groups: 0

Topological Properties
Globularity: 0.0025059	Sterimol/B1: 2.10425	Sterimol/B2: 2.51195	Sterimol/B3: 2.51504
Sterimol/B4: 8.03335	Sterimol/L: 16.7894

Surface and Volume Properties
Accessible surface: 541.029	Positive charged surface: 294.213	Negative charged surface: 234.894	Volume: 294.5
Hydrophobic surface: 513.211	Hydrophilic surface: 27.818

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.