MMsINC Database Search


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MMsINC code: MMs00086544

Type: Neutral
Formula: C₁₈H₂₈N₂

SMILES:

N1(CCN(CC1)CCCc1ccccc1)C1CCCC1

InChI:

InChI=1/C18H28N2/c1-2-7-17(8-3-1)9-6-12-19-13-15-20(16-14-19)18-10-4-5-11-18/h1-3,7-8,18H,4-6,9-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6148 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.52222	SlogP: 3.17937	Reactive groups: 0

Topological Properties
Globularity: 0.0471567	Sterimol/B1: 2.70676	Sterimol/B2: 3.08897	Sterimol/B3: 3.98223
Sterimol/B4: 5.92396	Sterimol/L: 17.8801

Surface and Volume Properties
Accessible surface: 571.405	Positive charged surface: 439.863	Negative charged surface: 131.541	Volume: 309
Hydrophobic surface: 569.207	Hydrophilic surface: 2.198

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

MMs00086545
ASINEX-ZINC00182104