MMsINC Database Search


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MMsINC code: MMs02515887

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O1N(C(C)c2ccccc2)C1C(C)C

InChI:

InChI=1/C12H17NO/c1-9(2)12-13(14-12)10(3)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3418 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.36148	SlogP: 3.0724	Reactive groups: 1

Topological Properties
Globularity: 0.0965135	Sterimol/B1: 2.85701	Sterimol/B2: 3.54901	Sterimol/B3: 3.94455
Sterimol/B4: 4.31027	Sterimol/L: 13.4603

Surface and Volume Properties
Accessible surface: 429.61	Positive charged surface: 275.038	Negative charged surface: 154.572	Volume: 208.25
Hydrophobic surface: 367.672	Hydrophilic surface: 61.938

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