MMsINC Database Search


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MMsINC code: MMs03472227

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

o1cncc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12-8-14-9-15-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6964 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -4.61417	SlogP: 3.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0689514	Sterimol/B1: 2.37554	Sterimol/B2: 2.90866	Sterimol/B3: 4.34973
Sterimol/B4: 4.87369	Sterimol/L: 13.2749

Surface and Volume Properties
Accessible surface: 423.101	Positive charged surface: 289.36	Negative charged surface: 133.741	Volume: 215.125
Hydrophobic surface: 301.467	Hydrophilic surface: 121.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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.