MMsINC Database Search


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MMsINC code: MMs00580984

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1c-2c(ccc1)/C(=N\c1c(cc(cc1C)C)C)/c1cc(ccc1-2)C

InChI:

InChI=1/C22H20N2/c1-13-7-8-17-19(12-13)22(18-6-5-9-23-21(17)18)24-20-15(3)10-14(2)11-16(20)4/h5-12H,1-4H3/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.549 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -6.13664	SlogP: 5.46478	Reactive groups: 0

Topological Properties
Globularity: 0.1926	Sterimol/B1: 2.49956	Sterimol/B2: 4.7506	Sterimol/B3: 4.76533
Sterimol/B4: 8.00527	Sterimol/L: 15.1528

Surface and Volume Properties
Accessible surface: 562.354	Positive charged surface: 356.42	Negative charged surface: 201.172	Volume: 327.625
Hydrophobic surface: 537.57	Hydrophilic surface: 24.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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.