MMsINC Database Search


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MMsINC code: MMs02309284

Type: Neutral
Formula: C₂₀H₂₈N₂

SMILES:

N(C(CC)C)c1ccc(cc1)-c1ccc(NC(CC)C)cc1

InChI:

InChI=1/C20H28N2/c1-5-15(3)21-19-11-7-17(8-12-19)18-9-13-20(14-10-18)22-16(4)6-2/h7-16,21-22H,5-6H2,1-4H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5698 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -5.11656	SlogP: 5.7744	Reactive groups: 0

Topological Properties
Globularity: 0.0390879	Sterimol/B1: 2.44553	Sterimol/B2: 2.61968	Sterimol/B3: 4.71306
Sterimol/B4: 5.24877	Sterimol/L: 18.948

Surface and Volume Properties
Accessible surface: 609.879	Positive charged surface: 394.174	Negative charged surface: 203.989	Volume: 335
Hydrophobic surface: 503.964	Hydrophilic surface: 105.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.