MMsINC Database Search


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MMsINC code: MMs02209673

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c2c(cccc2)c(c2c1cccc2)-c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H16N2/c1-24-14-18(15-8-4-7-13-21(15)24)22-16-9-2-5-11-19(16)23-20-12-6-3-10-17(20)22/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4937 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.43039	SlogP: 5.9059	Reactive groups: 0

Topological Properties
Globularity: 0.250304	Sterimol/B1: 2.37006	Sterimol/B2: 6.02945	Sterimol/B3: 6.04578
Sterimol/B4: 7.73434	Sterimol/L: 12.7461

Surface and Volume Properties
Accessible surface: 557.898	Positive charged surface: 330.275	Negative charged surface: 220.232	Volume: 313.25
Hydrophobic surface: 523.928	Hydrophilic surface: 33.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.