MMsINC Database Search


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MMsINC code: MMs01872284

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1NC(Cc2c1cccc2)(CC)C

InChI:

InChI=1/C12H15NO/c1-3-12(2)8-9-6-4-5-7-10(9)11(14)13-12/h4-7H,3,8H2,1-2H3,(H,13,14)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9819 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.57107	SlogP: 2.14117	Reactive groups: 0

Topological Properties
Globularity: 0.209945	Sterimol/B1: 2.55763	Sterimol/B2: 3.2833	Sterimol/B3: 4.83575
Sterimol/B4: 4.95072	Sterimol/L: 10.9302

Surface and Volume Properties
Accessible surface: 388.479	Positive charged surface: 238.954	Negative charged surface: 149.524	Volume: 199.875
Hydrophobic surface: 293.231	Hydrophilic surface: 95.248

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

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.