MMsINC Database Search


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MMsINC code: MMs00488988

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OC1(CCN(CC1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0209 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.60617	SlogP: 1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.104065	Sterimol/B1: 2.926	Sterimol/B2: 3.47887	Sterimol/B3: 3.53908
Sterimol/B4: 3.79044	Sterimol/L: 12.8874

Surface and Volume Properties
Accessible surface: 400.821	Positive charged surface: 296.307	Negative charged surface: 104.514	Volume: 203.875
Hydrophobic surface: 372.516	Hydrophilic surface: 28.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00488989
CHEMBLOCK-ZINC00050912