MMsINC Database Search


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MMsINC code: MMs00866869

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

n1c2c(nc3cc(C)c(cc13)C)-c1c(CC2(C)C)cc(cc1C)C

InChI:

InChI=1/C22H24N2/c1-12-7-15(4)19-16(8-12)11-22(5,6)21-20(19)23-17-9-13(2)14(3)10-18(17)24-21/h7-10H,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.128 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -5.7503	SlogP: 5.36415	Reactive groups: 0

Topological Properties
Globularity: 0.0430784	Sterimol/B1: 3.04913	Sterimol/B2: 3.48671	Sterimol/B3: 3.89052
Sterimol/B4: 7.49461	Sterimol/L: 15.9758

Surface and Volume Properties
Accessible surface: 577.336	Positive charged surface: 374.505	Negative charged surface: 200.177	Volume: 334.5
Hydrophobic surface: 519.192	Hydrophilic surface: 58.144

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.