MMsINC Database Search


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MMsINC code: MMs00786188

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(C)c(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)cc1C

InChI:

InChI=1/C21H22N2O3/c1-13-10-20(26-4)14(2)9-18(13)22-21(25)11-23-15(3)17(12-24)16-7-5-6-8-19(16)23/h5-10,12H,11H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5195 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.25604	SlogP: 4.29276	Reactive groups: 1

Topological Properties
Globularity: 0.142278	Sterimol/B1: 2.25416	Sterimol/B2: 2.78225	Sterimol/B3: 5.94589
Sterimol/B4: 7.76063	Sterimol/L: 16.9161

Surface and Volume Properties
Accessible surface: 627.794	Positive charged surface: 408.617	Negative charged surface: 213.993	Volume: 347.25
Hydrophobic surface: 540.741	Hydrophilic surface: 87.053

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.