MMsINC Database Search


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MMsINC code: MMs00537352

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)C(C)(C)C)cc(\N=C\c1cc(ccc1O)C)cc2

InChI:

InChI=1/C25H24N2O2/c1-16-5-11-22(28)18(13-16)15-26-20-10-12-23-21(14-20)27-24(29-23)17-6-8-19(9-7-17)25(2,3)4/h5-15,28H,1-4H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.662 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -8.75684	SlogP: 6.55692	Reactive groups: 0

Topological Properties
Globularity: 0.0226661	Sterimol/B1: 2.53289	Sterimol/B2: 3.89705	Sterimol/B3: 4.79311
Sterimol/B4: 5.12414	Sterimol/L: 22.8805

Surface and Volume Properties
Accessible surface: 697.216	Positive charged surface: 436.835	Negative charged surface: 260.381	Volume: 389.125
Hydrophobic surface: 560.789	Hydrophilic surface: 136.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.