MMsINC Database Search


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MMsINC code: MMs00146614

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3C)C)c(OC)cc1)cccc2

InChI:

InChI=1/C24H22N2O4/c1-15-8-10-20(16(2)12-15)29-14-23(27)25-19-13-17(9-11-21(19)28-3)24-26-18-6-4-5-7-22(18)30-24/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.217 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.43213	SlogP: 5.13774	Reactive groups: 0

Topological Properties
Globularity: 0.0164757	Sterimol/B1: 2.62475	Sterimol/B2: 3.90631	Sterimol/B3: 5.76021
Sterimol/B4: 9.05756	Sterimol/L: 20.1055

Surface and Volume Properties
Accessible surface: 724.616	Positive charged surface: 472.074	Negative charged surface: 252.542	Volume: 389
Hydrophobic surface: 635.618	Hydrophilic surface: 88.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.