MMsINC Database Search


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MMsINC code: MMs03217818

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(CCC1CNCCc1ccccc1)cccc2

InChI:

InChI=1/C18H22N2/c1-2-6-15(7-3-1)12-13-19-14-17-11-10-16-8-4-5-9-18(16)20-17/h1-9,17,19-20H,10-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1068 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.16329	SlogP: 3.24554	Reactive groups: 0

Topological Properties
Globularity: 0.0381791	Sterimol/B1: 2.93253	Sterimol/B2: 3.78649	Sterimol/B3: 4.62967
Sterimol/B4: 4.63784	Sterimol/L: 18.1597

Surface and Volume Properties
Accessible surface: 554.034	Positive charged surface: 371.649	Negative charged surface: 182.386	Volume: 288.625
Hydrophobic surface: 528.076	Hydrophilic surface: 25.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs03217819
PUBCHEM-ZINC05162340