MMsINC Database Search


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MMsINC code: MMs00371939

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

NCC1CCN(C1)C(C)c1ccccc1

InChI:

InChI=1/C13H20N2/c1-11(13-5-3-2-4-6-13)15-8-7-12(9-14)10-15/h2-6,11-12H,7-10,14H2,1H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6123 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.70184	SlogP: 2.1237	Reactive groups: 0

Topological Properties
Globularity: 0.110863	Sterimol/B1: 2.0413	Sterimol/B2: 3.26039	Sterimol/B3: 3.96623
Sterimol/B4: 5.9773	Sterimol/L: 14.0008

Surface and Volume Properties
Accessible surface: 444.424	Positive charged surface: 328.227	Negative charged surface: 116.197	Volume: 225.375
Hydrophobic surface: 365.301	Hydrophilic surface: 79.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00371940
ASINEX-ZINC04810750