MMsINC Database Search


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MMsINC code: MMs02205261

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

o1c2c(nc1\C=C\c1ccc(cc1)-c1ccccc1)cccc2

InChI:

InChI=1/C21H15NO/c1-2-6-17(7-3-1)18-13-10-16(11-14-18)12-15-21-22-19-8-4-5-9-20(19)23-21/h1-15H/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5663 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -6.52037	SlogP: 5.6652	Reactive groups: 0

Topological Properties
Globularity: 1.97129e-07	Sterimol/B1: 2.09807	Sterimol/B2: 2.10254	Sterimol/B3: 3.69883
Sterimol/B4: 4.31724	Sterimol/L: 20.2253

Surface and Volume Properties
Accessible surface: 573.932	Positive charged surface: 275.375	Negative charged surface: 287.485	Volume: 302.25
Hydrophobic surface: 528.833	Hydrophilic surface: 45.099

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.