MMsINC Database Search


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MMsINC code: MMs03377641

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=Cc1cc(ccc1)-c1ccccc1CCN

InChI:

InChI=1/C15H15NO/c16-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)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)=64.4155 kcal/mol

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

Topological Properties
Globularity: 0.203469	Sterimol/B1: 3.5211	Sterimol/B2: 3.62297	Sterimol/B3: 4.16132
Sterimol/B4: 7.04892	Sterimol/L: 12.8259

Surface and Volume Properties
Accessible surface: 452.33	Positive charged surface: 285.776	Negative charged surface: 164.029	Volume: 234.875
Hydrophobic surface: 323.9	Hydrophilic surface: 128.43

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

MMs03377642
PUBCHEM-ZINC05764177