MMsINC Database Search


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MMsINC code: MMs00199146

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cccc(OCC)c3O)ccc1O)cc(cc2C)C

InChI:

InChI=1/C24H22N2O4/c1-4-29-21-7-5-6-16(22(21)28)13-25-17-8-9-20(27)18(12-17)24-26-19-11-14(2)10-15(3)23(19)30-24/h5-13,27-28H,4H2,1-3H3/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.678 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -6.91337	SlogP: 5.67214	Reactive groups: 0

Topological Properties
Globularity: 0.0235846	Sterimol/B1: 2.42967	Sterimol/B2: 2.54835	Sterimol/B3: 4.61193
Sterimol/B4: 9.66628	Sterimol/L: 19.7866

Surface and Volume Properties
Accessible surface: 717.43	Positive charged surface: 473.423	Negative charged surface: 244.006	Volume: 385.5
Hydrophobic surface: 571.108	Hydrophilic surface: 146.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.