MMsINC Database Search


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MMsINC code: MMs03453262

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O(C1CCCc2ncccc12)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-2-6-12(7-3-1)17-15-10-4-9-14-13(15)8-5-11-16-14/h1-3,5-8,11,15H,4,9-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7921 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.68535	SlogP: 3.63347	Reactive groups: 0

Topological Properties
Globularity: 0.119995	Sterimol/B1: 3.30571	Sterimol/B2: 4.2755	Sterimol/B3: 4.58078
Sterimol/B4: 5.18621	Sterimol/L: 12.5605

Surface and Volume Properties
Accessible surface: 441.569	Positive charged surface: 290.847	Negative charged surface: 150.722	Volume: 230
Hydrophobic surface: 424.055	Hydrophilic surface: 17.514

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