MMsINC Database Search


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MMsINC code: MMs01305507

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C(=O)c1ccc(cc1NC(=O)CN1CCCc2c1cccc2)C(OC)=O)C

InChI:

InChI=1/C21H22N2O5/c1-27-20(25)15-9-10-16(21(26)28-2)17(12-15)22-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.077 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.45782	SlogP: 2.65107	Reactive groups: 0

Topological Properties
Globularity: 0.0213537	Sterimol/B1: 2.00576	Sterimol/B2: 2.37716	Sterimol/B3: 3.40192
Sterimol/B4: 11.6806	Sterimol/L: 17.439

Surface and Volume Properties
Accessible surface: 658.547	Positive charged surface: 471.914	Negative charged surface: 186.633	Volume: 357.75
Hydrophobic surface: 549.134	Hydrophilic surface: 109.413

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.