MMsINC Database Search


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MMsINC code: MMs03211551

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

O(CCN(CC)c1cc(ccc1)C)C

InChI:

InChI=1/C12H19NO/c1-4-13(8-9-14-3)12-7-5-6-11(2)10-12/h5-7,10H,4,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3158 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -2.25606	SlogP: 2.46772	Reactive groups: 0

Topological Properties
Globularity: 0.176602	Sterimol/B1: 2.37896	Sterimol/B2: 3.05643	Sterimol/B3: 3.86212
Sterimol/B4: 7.88961	Sterimol/L: 11.824

Surface and Volume Properties
Accessible surface: 441.355	Positive charged surface: 338.611	Negative charged surface: 102.744	Volume: 219.375
Hydrophobic surface: 404.249	Hydrophilic surface: 37.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.