MMsINC Database Search


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MMsINC code: MMs02348363

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O=C(Nc1ccccc1C=C1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C22H17NO/c1-15(24)23-22-13-7-2-8-16(22)14-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-14H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.979 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.39998	SlogP: 5.03159	Reactive groups: 0

Topological Properties
Globularity: 0.135656	Sterimol/B1: 2.20346	Sterimol/B2: 2.54105	Sterimol/B3: 5.40248
Sterimol/B4: 8.3418	Sterimol/L: 13.5871

Surface and Volume Properties
Accessible surface: 555.561	Positive charged surface: 302.916	Negative charged surface: 241.708	Volume: 314.875
Hydrophobic surface: 512.266	Hydrophilic surface: 43.295

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.