MMsINC Database Search


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MMsINC code: MMs03453275

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O(c1c2CCCNc2ccc1)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/h1-4,6-7,9-10,16H,5,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5985 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.34969	SlogP: 3.83697	Reactive groups: 0

Topological Properties
Globularity: 0.0826919	Sterimol/B1: 3.40365	Sterimol/B2: 3.53589	Sterimol/B3: 3.79225
Sterimol/B4: 5.132	Sterimol/L: 14.1302

Surface and Volume Properties
Accessible surface: 450.474	Positive charged surface: 305.918	Negative charged surface: 144.556	Volume: 231.625
Hydrophobic surface: 416.61	Hydrophilic surface: 33.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.