MMsINC Database Search


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MMsINC code: MMs02027932

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1ccc(OCCCC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.205 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.76512	SlogP: 5.926	Reactive groups: 0

Topological Properties
Globularity: 0.0161759	Sterimol/B1: 2.63837	Sterimol/B2: 3.40749	Sterimol/B3: 6.70294
Sterimol/B4: 6.7311	Sterimol/L: 19.0195

Surface and Volume Properties
Accessible surface: 682.444	Positive charged surface: 413.197	Negative charged surface: 269.247	Volume: 377.5
Hydrophobic surface: 592.746	Hydrophilic surface: 89.698

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.