MMsINC Database Search


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MMsINC code: MMs02327239

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=CC1(CCNCC1)c1ccccc1

InChI:

InChI=1/C12H15NO/c14-10-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2334 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.5209	SlogP: 1.5067	Reactive groups: 1

Topological Properties
Globularity: 0.138678	Sterimol/B1: 3.07067	Sterimol/B2: 3.5888	Sterimol/B3: 3.75871
Sterimol/B4: 4.33161	Sterimol/L: 11.7572

Surface and Volume Properties
Accessible surface: 381.122	Positive charged surface: 261.287	Negative charged surface: 119.836	Volume: 196.625
Hydrophobic surface: 306.896	Hydrophilic surface: 74.226

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

MMs02327240
NCID-ZINC01696498