MMsINC Database Search


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MMsINC code: MMs00688336

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C)C1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C22H22N2O5/c1-15(25)24(13-17-7-8-19-20(11-17)29-14-28-19)18-12-21(26)23(22(18)27)10-9-16-5-3-2-4-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3098 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -3.7015	SlogP: 2.40037	Reactive groups: 0

Topological Properties
Globularity: 0.0699781	Sterimol/B1: 2.17959	Sterimol/B2: 3.53545	Sterimol/B3: 4.59151
Sterimol/B4: 7.00225	Sterimol/L: 20.067

Surface and Volume Properties
Accessible surface: 633.508	Positive charged surface: 387.656	Negative charged surface: 245.852	Volume: 368.75
Hydrophobic surface: 487.283	Hydrophilic surface: 146.225

Pharmacophoric Properties
Hydrogen bond donors: 0	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.