MMsINC Database Search


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MMsINC code: MMs00108098

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N1(CCN(CC1)C(C)C)Cc1ccccc1

InChI:

InChI=1/C14H22N2/c1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1295 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.95748	SlogP: 2.479	Reactive groups: 0

Topological Properties
Globularity: 0.135371	Sterimol/B1: 2.54612	Sterimol/B2: 2.75374	Sterimol/B3: 4.43883
Sterimol/B4: 5.81494	Sterimol/L: 13.5848

Surface and Volume Properties
Accessible surface: 464.371	Positive charged surface: 340.269	Negative charged surface: 124.102	Volume: 245.625
Hydrophobic surface: 417.163	Hydrophilic surface: 47.208

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

MMs00108099
ASINEX-ZINC00283590