MMsINC Database Search


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MMsINC code: MMs03377524

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=Cc1ccccc1-c1cc(ccc1)CCN

InChI:

InChI=1/C15H15NO/c16-9-8-12-4-3-6-13(10-12)15-7-2-1-5-14(15)11-17/h1-7,10-11H,8-9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2296 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.54376	SlogP: 2.66727	Reactive groups: 1

Topological Properties
Globularity: 0.111259	Sterimol/B1: 2.98556	Sterimol/B2: 3.27544	Sterimol/B3: 3.67664
Sterimol/B4: 6.19391	Sterimol/L: 13.6688

Surface and Volume Properties
Accessible surface: 464.059	Positive charged surface: 286.867	Negative charged surface: 173.008	Volume: 234.625
Hydrophobic surface: 342.354	Hydrophilic surface: 121.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03377525
PUBCHEM-ZINC05764114