MMsINC Database Search


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MMsINC code: MMs00511092

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1(c2c(cc(cc2)\C=N\c2ccc(cc2)C)c2c1cccc2)CC

InChI:

InChI=1/C22H20N2/c1-3-24-21-7-5-4-6-19(21)20-14-17(10-13-22(20)24)15-23-18-11-8-16(2)9-12-18/h4-15H,3H2,1-2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8437 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -6.14134	SlogP: 6.13982	Reactive groups: 0

Topological Properties
Globularity: 0.0233995	Sterimol/B1: 2.02653	Sterimol/B2: 2.39563	Sterimol/B3: 4.14822
Sterimol/B4: 8.25025	Sterimol/L: 18.436

Surface and Volume Properties
Accessible surface: 604.117	Positive charged surface: 353.327	Negative charged surface: 240.919	Volume: 331.625
Hydrophobic surface: 565.351	Hydrophilic surface: 38.766

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: 1

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Ions/Tautomers related molecules: no related molecules available.