MMsINC Database Search


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MMsINC code: MMs03166854

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N12C(CCCC1)CN(c1c(C2)cccc1)C

InChI:

InChI=1/C14H20N2/c1-15-11-13-7-4-5-9-16(13)10-12-6-2-3-8-14(12)15/h2-3,6,8,13H,4-5,7,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.781 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.08673	SlogP: 2.7573	Reactive groups: 0

Topological Properties
Globularity: 0.151716	Sterimol/B1: 2.263	Sterimol/B2: 2.51307	Sterimol/B3: 4.70712
Sterimol/B4: 5.29499	Sterimol/L: 12.4559

Surface and Volume Properties
Accessible surface: 420.716	Positive charged surface: 325.542	Negative charged surface: 95.1735	Volume: 229.5
Hydrophobic surface: 404.912	Hydrophilic surface: 15.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03166855
PUBCHEM-ZINC04759830