MMsINC Database Search


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MMsINC code: MMs00448407

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C1CC(Cc2c1cnc1c2cccc1)(C)C

InChI:

InChI=1/C15H15NO/c1-15(2)7-11-10-5-3-4-6-13(10)16-9-12(11)14(17)8-15/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7308 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.88978	SlogP: 3.38987	Reactive groups: 0

Topological Properties
Globularity: 0.0935332	Sterimol/B1: 2.02792	Sterimol/B2: 4.08679	Sterimol/B3: 4.82667
Sterimol/B4: 5.19173	Sterimol/L: 12.5073

Surface and Volume Properties
Accessible surface: 422.607	Positive charged surface: 260.717	Negative charged surface: 156.759	Volume: 228.125
Hydrophobic surface: 327.919	Hydrophilic surface: 94.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.