MMsINC Database Search


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MMsINC code: MMs00627658

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C1C=C(N(c2c1cccc2)Cc1ccccc1)C

InChI:

InChI=1/C17H15NO/c1-13-11-17(19)15-9-5-6-10-16(15)18(13)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4365 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.11267	SlogP: 4.0597	Reactive groups: 1

Topological Properties
Globularity: 0.149606	Sterimol/B1: 2.49365	Sterimol/B2: 3.17689	Sterimol/B3: 3.82908
Sterimol/B4: 7.69248	Sterimol/L: 12.0689

Surface and Volume Properties
Accessible surface: 451.494	Positive charged surface: 240.88	Negative charged surface: 210.614	Volume: 251.5
Hydrophobic surface: 397.168	Hydrophilic surface: 54.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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.