MMsINC Database Search


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MMsINC code: MMs00942864

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3)CC)ccc1)cc(cc2)C

InChI:

InChI=1/C24H22N2O3/c1-3-17-8-10-20(11-9-17)28-15-23(27)25-19-6-4-5-18(14-19)24-26-21-13-16(2)7-12-22(21)29-24/h4-14H,3,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.358 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.21042	SlogP: 5.38309	Reactive groups: 0

Topological Properties
Globularity: 0.0136745	Sterimol/B1: 2.3682	Sterimol/B2: 3.43416	Sterimol/B3: 4.2821
Sterimol/B4: 9.08414	Sterimol/L: 21.8421

Surface and Volume Properties
Accessible surface: 714.908	Positive charged surface: 436.1	Negative charged surface: 278.808	Volume: 380.5
Hydrophobic surface: 597.784	Hydrophilic surface: 117.124

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.