MMsINC Database Search


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MMsINC code: MMs00400256

Type: Neutral
Formula: C₁₈H₂₈N₂

SMILES:

N1(CCCCC1)C1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C18H28N2/c1-16-7-3-4-8-17(16)15-19-13-9-18(10-14-19)20-11-5-2-6-12-20/h3-4,7-8,18H,2,5-6,9-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8355 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.93467	SlogP: 3.71172	Reactive groups: 0

Topological Properties
Globularity: 0.099682	Sterimol/B1: 2.35605	Sterimol/B2: 2.58745	Sterimol/B3: 5.0859
Sterimol/B4: 6.08174	Sterimol/L: 15.666

Surface and Volume Properties
Accessible surface: 537.018	Positive charged surface: 413.024	Negative charged surface: 123.994	Volume: 303.25
Hydrophobic surface: 530.2	Hydrophilic surface: 6.818

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

MMs00400257
ASINEX-ZINC04904188