MMsINC Database Search


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MMsINC code: MMs00547371

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1NC(Cc2c1cccc2)(C)C

InChI:

InChI=1/C11H13NO/c1-11(2)7-8-5-3-4-6-9(8)10(13)12-11/h3-6H,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6459 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.3693	SlogP: 1.75107	Reactive groups: 0

Topological Properties
Globularity: 0.148423	Sterimol/B1: 2.78762	Sterimol/B2: 3.69079	Sterimol/B3: 3.97264
Sterimol/B4: 5.04212	Sterimol/L: 11.0947

Surface and Volume Properties
Accessible surface: 362.8	Positive charged surface: 224.082	Negative charged surface: 138.718	Volume: 183.25
Hydrophobic surface: 265.582	Hydrophilic surface: 97.218

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.