MMsINC Database Search


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MMsINC code: MMs00271512

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O1CCc2c(cccc2)C1CNCC

InChI:

InChI=1/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6136 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.7791	SlogP: 2.00537	Reactive groups: 0

Topological Properties
Globularity: 0.0523616	Sterimol/B1: 2.87516	Sterimol/B2: 3.16167	Sterimol/B3: 4.91621
Sterimol/B4: 4.93371	Sterimol/L: 13.3172

Surface and Volume Properties
Accessible surface: 427.56	Positive charged surface: 313.137	Negative charged surface: 114.423	Volume: 206.25
Hydrophobic surface: 382.299	Hydrophilic surface: 45.261

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

MMs00271513
ASINEX-ZINC02445943