MMsINC Database Search


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MMsINC code: MMs02864760

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OC(Cc1cccnc1)(CCC)C

InChI:

InChI=1/C11H17NO/c1-3-6-11(2,13)8-10-5-4-7-12-9-10/h4-5,7,9,13H,3,6,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3852 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.33064	SlogP: 2.17517	Reactive groups: 0

Topological Properties
Globularity: 0.0909662	Sterimol/B1: 2.89567	Sterimol/B2: 3.33163	Sterimol/B3: 3.35794
Sterimol/B4: 3.98431	Sterimol/L: 13.4606

Surface and Volume Properties
Accessible surface: 395.679	Positive charged surface: 287.862	Negative charged surface: 107.817	Volume: 197.625
Hydrophobic surface: 313.197	Hydrophilic surface: 82.482

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: no related molecules available.