MMsINC Database Search


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MMsINC code: MMs02474241

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OC1CN(CCC1c1ccccc1)C

InChI:

InChI=1/C12H17NO/c1-13-8-7-11(12(14)9-13)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0868 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.34043	SlogP: 1.4666	Reactive groups: 0

Topological Properties
Globularity: 0.144863	Sterimol/B1: 3.54948	Sterimol/B2: 3.55099	Sterimol/B3: 4.05886
Sterimol/B4: 4.60387	Sterimol/L: 12.8893

Surface and Volume Properties
Accessible surface: 412.035	Positive charged surface: 308.58	Negative charged surface: 103.455	Volume: 204.375
Hydrophobic surface: 367.02	Hydrophilic surface: 45.015

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

MMs02474242
NCID-ZINC05551292