MMsINC Database Search


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MMsINC code: MMs02101800

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0263 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.2075	SlogP: 3.9031	Reactive groups: 0

Topological Properties
Globularity: 0.137106	Sterimol/B1: 2.74286	Sterimol/B2: 3.14142	Sterimol/B3: 4.67167
Sterimol/B4: 6.8924	Sterimol/L: 12.6229

Surface and Volume Properties
Accessible surface: 462.923	Positive charged surface: 258.351	Negative charged surface: 204.571	Volume: 254.5
Hydrophobic surface: 424.357	Hydrophilic surface: 38.566

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.