MMsINC Database Search


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MMsINC code: MMs02662877

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)C)C1CCC1

InChI:

InChI=1/C12H15NO/c1-9-5-7-11(8-6-9)13-12(14)10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9332 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.88497	SlogP: 2.73362	Reactive groups: 0

Topological Properties
Globularity: 0.0573878	Sterimol/B1: 2.88683	Sterimol/B2: 3.26454	Sterimol/B3: 3.60332
Sterimol/B4: 4.33067	Sterimol/L: 13.3765

Surface and Volume Properties
Accessible surface: 428.676	Positive charged surface: 152.622	Negative charged surface: 108.399	Volume: 198.875
Hydrophobic surface: 394.086	Hydrophilic surface: 34.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.