MMsINC Database Search


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MMsINC code: MMs02758673

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(CCc1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C14H15NO/c1-10-9-12(8-7-11(2)16)13-5-3-4-6-14(13)15-10/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1622 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.54247	SlogP: 3.06479	Reactive groups: 1

Topological Properties
Globularity: 0.0783269	Sterimol/B1: 2.20855	Sterimol/B2: 2.69105	Sterimol/B3: 3.399
Sterimol/B4: 8.58306	Sterimol/L: 12.6542

Surface and Volume Properties
Accessible surface: 448.179	Positive charged surface: 269.125	Negative charged surface: 174.587	Volume: 222.5
Hydrophobic surface: 393.841	Hydrophilic surface: 54.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.