MMsINC Database Search


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MMsINC code: MMs00286100

Type: Neutral
Formula: C₂₄H₂₈N₂

SMILES:

n1cc(ccc1-c1ccc(cc1)-c1ncc(cc1)C(CC)C)C(CC)C

InChI:

InChI=1/C24H28N2/c1-5-17(3)21-11-13-23(25-15-21)19-7-9-20(10-8-19)24-14-12-22(16-26-24)18(4)6-2/h7-18H,5-6H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.999 kcal/mol

Physical Properties
Molecular Weight: 344.502 g/mol	logS: -7.07122	SlogP: 6.8376	Reactive groups: 0

Topological Properties
Globularity: 0.0236199	Sterimol/B1: 2.35001	Sterimol/B2: 2.69451	Sterimol/B3: 4.5505
Sterimol/B4: 4.86756	Sterimol/L: 22.1486

Surface and Volume Properties
Accessible surface: 672.842	Positive charged surface: 432.779	Negative charged surface: 227.841	Volume: 378.75
Hydrophobic surface: 559.538	Hydrophilic surface: 113.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.