MMsINC Database Search


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MMsINC code: MMs00319128

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

NCc1ccccc1CN1CCCCC1

InChI:

InChI=1/C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1128 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.6754	SlogP: 2.664	Reactive groups: 0

Topological Properties
Globularity: 0.187322	Sterimol/B1: 2.90557	Sterimol/B2: 3.55082	Sterimol/B3: 4.17567
Sterimol/B4: 5.03256	Sterimol/L: 12.0245

Surface and Volume Properties
Accessible surface: 419.945	Positive charged surface: 325.08	Negative charged surface: 94.8644	Volume: 226.375
Hydrophobic surface: 365.451	Hydrophilic surface: 54.494

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

MMs00319130
ASINEX-ZINC04218633