MMsINC Database Search


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MMsINC code: MMs00560892

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1NC(Cc2c1cc(cc2)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2143 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.84322	SlogP: 2.05949	Reactive groups: 0

Topological Properties
Globularity: 0.104731	Sterimol/B1: 3.34258	Sterimol/B2: 3.43311	Sterimol/B3: 4.32136
Sterimol/B4: 4.4896	Sterimol/L: 12.0142

Surface and Volume Properties
Accessible surface: 396.608	Positive charged surface: 250.992	Negative charged surface: 145.616	Volume: 198.75
Hydrophobic surface: 300.451	Hydrophilic surface: 96.157

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.