MMsINC Database Search


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MMsINC code: MMs00359967

Type: Neutral
Formula: C₁₈H₂₆N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)CC1CCC=CC1

InChI:

InChI=1/C18H26N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-5,7-8,18H,6,9-16H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6967 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -2.31311	SlogP: 3.4269	Reactive groups: 0

Topological Properties
Globularity: 0.07955	Sterimol/B1: 2.80094	Sterimol/B2: 3.39382	Sterimol/B3: 4.52741
Sterimol/B4: 4.55044	Sterimol/L: 17.0508

Surface and Volume Properties
Accessible surface: 545.969	Positive charged surface: 410.837	Negative charged surface: 135.132	Volume: 301.125
Hydrophobic surface: 507.58	Hydrophilic surface: 38.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00359968
ASINEX-ZINC04688761