MMsINC Database Search


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MMsINC code: MMs03647280

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OCCC1CN(c2c(cccc2)C1C)C

InChI:

InChI=1/C13H19NO/c1-10-11(7-8-15)9-14(2)13-6-4-3-5-12(10)13/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0716 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.08694	SlogP: 2.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0663519	Sterimol/B1: 2.20256	Sterimol/B2: 2.56277	Sterimol/B3: 3.26215
Sterimol/B4: 7.62756	Sterimol/L: 13.2669

Surface and Volume Properties
Accessible surface: 422.777	Positive charged surface: 309.706	Negative charged surface: 113.071	Volume: 218.625
Hydrophobic surface: 342.376	Hydrophilic surface: 80.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.