MMsINC Database Search


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MMsINC code: MMs00902085

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NCc3cccc(OC)c3O)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C24H24N2O3/c1-14-10-16(3)23-20(11-14)26-24(29-23)17-9-8-15(2)19(12-17)25-13-18-6-5-7-21(28-4)22(18)27/h5-12,25,27H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.772 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -6.7482	SlogP: 6.01276	Reactive groups: 0

Topological Properties
Globularity: 0.0382522	Sterimol/B1: 2.45744	Sterimol/B2: 3.94572	Sterimol/B3: 4.2321
Sterimol/B4: 9.72081	Sterimol/L: 19.4859

Surface and Volume Properties
Accessible surface: 707.633	Positive charged surface: 464.09	Negative charged surface: 243.543	Volume: 385
Hydrophobic surface: 616.799	Hydrophilic surface: 90.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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.