MMsINC Database Search


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MMsINC code: MMs02642192

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=C/c1ccccc1C

InChI:

InChI=1/C17H15NO/c1-11-7-8-16-14(9-11)15(17(19)18-16)10-13-6-4-3-5-12(13)2/h3-10H,1-2H3,(H,18,19)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0739 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.94052	SlogP: 3.79614	Reactive groups: 0

Topological Properties
Globularity: 0.0467551	Sterimol/B1: 2.54868	Sterimol/B2: 2.8755	Sterimol/B3: 3.70565
Sterimol/B4: 6.32345	Sterimol/L: 14.587

Surface and Volume Properties
Accessible surface: 484.98	Positive charged surface: 288.517	Negative charged surface: 196.463	Volume: 255
Hydrophobic surface: 423.372	Hydrophilic surface: 61.608

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.