MMsINC Database Search


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MMsINC code: MMs03160945

Type: Neutral
Formula: C₁₈H₂₈N₂

SMILES:

N(Cc1ccccc1)(C)C1CCN(CC1)C1CCCC1

InChI:

InChI=1/C18H28N2/c1-19(15-16-7-3-2-4-8-16)17-11-13-20(14-12-17)18-9-5-6-10-18/h2-4,7-8,17-18H,5-6,9-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2071 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.66252	SlogP: 3.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0562668	Sterimol/B1: 2.0472	Sterimol/B2: 3.30346	Sterimol/B3: 3.63943
Sterimol/B4: 6.10639	Sterimol/L: 17.1717

Surface and Volume Properties
Accessible surface: 548.458	Positive charged surface: 424.901	Negative charged surface: 123.557	Volume: 304.375
Hydrophobic surface: 540.729	Hydrophilic surface: 7.7289999999999

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03160946
PUBCHEM-ZINC04703470