MMsINC Database Search


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MMsINC code: MMs03453260

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.992 kcal/mol

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

Topological Properties
Globularity: 0.120122	Sterimol/B1: 3.30611	Sterimol/B2: 4.27657	Sterimol/B3: 4.57836
Sterimol/B4: 5.19455	Sterimol/L: 12.5581

Surface and Volume Properties
Accessible surface: 447.614	Positive charged surface: 292.064	Negative charged surface: 155.55	Volume: 230.125
Hydrophobic surface: 430.452	Hydrophilic surface: 17.162

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.