MMsINC Database Search


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MMsINC code: MMs00099557

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

N1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C13H20N2/c1-2-12-3-5-13(6-4-12)11-15-9-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.046 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -2.16125	SlogP: 1.92057	Reactive groups: 0

Topological Properties
Globularity: 0.0833368	Sterimol/B1: 3.32308	Sterimol/B2: 3.38645	Sterimol/B3: 3.66694
Sterimol/B4: 4.22451	Sterimol/L: 14.6211

Surface and Volume Properties
Accessible surface: 451.947	Positive charged surface: 356.921	Negative charged surface: 95.0256	Volume: 228
Hydrophobic surface: 389.498	Hydrophilic surface: 62.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00099558
ASINEX-ZINC00250533