MMsINC Database Search


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MMsINC code: MMs01901770

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

o1c2c(nc1/C(=C\c1ccc(cc1)C(C)C)/C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C25H21NO2/c1-17(2)19-14-12-18(13-15-19)16-21(24(27)20-8-4-3-5-9-20)25-26-22-10-6-7-11-23(22)28-25/h3-17H,1-2H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.942 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -7.70719	SlogP: 6.3747	Reactive groups: 1

Topological Properties
Globularity: 0.111392	Sterimol/B1: 3.51892	Sterimol/B2: 3.52347	Sterimol/B3: 4.82475
Sterimol/B4: 8.54045	Sterimol/L: 17.2113

Surface and Volume Properties
Accessible surface: 651.273	Positive charged surface: 366.239	Negative charged surface: 285.033	Volume: 371.625
Hydrophobic surface: 560.465	Hydrophilic surface: 90.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.