MMsINC Database Search


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MMsINC code: MMs01877207

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccccc1N(CC1=Cc2c(NC1=O)cccc2)C(=O)CCC

InChI:

InChI=1/C21H22N2O3/c1-3-8-20(24)23(18-11-6-7-12-19(18)26-2)14-16-13-15-9-4-5-10-17(15)22-21(16)25/h4-7,9-13H,3,8,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8044 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.88995	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.188019	Sterimol/B1: 2.6671	Sterimol/B2: 2.86894	Sterimol/B3: 5.86218
Sterimol/B4: 8.18182	Sterimol/L: 15.0765

Surface and Volume Properties
Accessible surface: 579.185	Positive charged surface: 395.235	Negative charged surface: 183.95	Volume: 347.125
Hydrophobic surface: 480.931	Hydrophilic surface: 98.254

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.