MMsINC Database Search


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MMsINC code: MMs02180524

Type: Neutral
Formula: C₂₂H₂₅N

SMILES:

n1-2c3ccc1C(=Cc1c-2c(C=C3C(C)(C)C)ccc1)C(C)(C)C

InChI:

InChI=1/C22H25N/c1-21(2,3)16-12-14-8-7-9-15-13-17(22(4,5)6)19-11-10-18(16)23(19)20(14)15/h7-13H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.116 kcal/mol

Physical Properties
Molecular Weight: 303.449 g/mol	logS: -6.18059	SlogP: 6.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0781349	Sterimol/B1: 3.49528	Sterimol/B2: 3.74136	Sterimol/B3: 4.3558
Sterimol/B4: 6.56936	Sterimol/L: 14.6563

Surface and Volume Properties
Accessible surface: 547.793	Positive charged surface: 333.019	Negative charged surface: 214.774	Volume: 329.25
Hydrophobic surface: 441.039	Hydrophilic surface: 106.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.