MMsINC Database Search


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MMsINC code: MMs02826088

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

O(CCCCC)c1ccc(cc1)C(N)C

InChI:

InChI=1/C13H21NO/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14/h6-9,11H,3-5,10,14H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8291 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -2.98681	SlogP: 3.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0313882	Sterimol/B1: 2.42653	Sterimol/B2: 3.17448	Sterimol/B3: 3.27642
Sterimol/B4: 5.40804	Sterimol/L: 16.7714

Surface and Volume Properties
Accessible surface: 488.451	Positive charged surface: 352.064	Negative charged surface: 136.386	Volume: 236.75
Hydrophobic surface: 385.212	Hydrophilic surface: 103.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02826089
PUBCHEM-ZINC01851860