MMsINC Database Search


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MMsINC code: MMs02262886

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(CCc1ccccc1)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1544 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.12196	SlogP: 3.08427	Reactive groups: 0

Topological Properties
Globularity: 0.066685	Sterimol/B1: 3.59683	Sterimol/B2: 3.75367	Sterimol/B3: 3.99758
Sterimol/B4: 4.66773	Sterimol/L: 14.8057

Surface and Volume Properties
Accessible surface: 468.52	Positive charged surface: 278.038	Negative charged surface: 190.481	Volume: 233.625
Hydrophobic surface: 396.492	Hydrophilic surface: 72.028

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