MMsINC Database Search


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MMsINC code: MMs01373996

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1CCC2(NC(=O)N(CCOc3ccc(OCC)cc3)C2=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O5/c1-2-26-15-7-9-16(10-8-15)27-14-12-23-19(24)21(22-20(23)25)11-13-28-18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.998 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.42569	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0539573	Sterimol/B1: 3.07739	Sterimol/B2: 4.18245	Sterimol/B3: 4.87992
Sterimol/B4: 5.78284	Sterimol/L: 20.246

Surface and Volume Properties
Accessible surface: 641.807	Positive charged surface: 418.76	Negative charged surface: 223.047	Volume: 354.625
Hydrophobic surface: 526.274	Hydrophilic surface: 115.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.