MMsINC Database Search


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MMsINC code: MMs00643587

Type: Neutral
Formula: C₂₄H₁₉NO₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2c(c3c1CCCC3)c1c(cc2)cccc1

InChI:

InChI=1/C24H19NO2/c1-2-6-17-15(5-1)9-11-20-23(17)18-7-3-4-8-19(18)24(25-20)16-10-12-21-22(13-16)27-14-26-21/h1-2,5-6,9-13H,3-4,7-8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.913 kcal/mol

Physical Properties
Molecular Weight: 353.421 g/mol	logS: -7.76437	SlogP: 5.66244	Reactive groups: 0

Topological Properties
Globularity: 0.0405853	Sterimol/B1: 3.04338	Sterimol/B2: 3.5028	Sterimol/B3: 4.75607
Sterimol/B4: 6.1636	Sterimol/L: 17.7733

Surface and Volume Properties
Accessible surface: 578.712	Positive charged surface: 355.414	Negative charged surface: 206.755	Volume: 338.875
Hydrophobic surface: 505.823	Hydrophilic surface: 72.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.