MMsINC Database Search


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MMsINC code: MMs01689576

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(CC)c1ccc(cc1CN1C(=O)C(NC1=O)(C)c1ccc(OC)cc1)C(=O)C

InChI:

InChI=1/C22H24N2O5/c1-5-29-19-11-6-15(14(2)25)12-16(19)13-24-20(26)22(3,23-21(24)27)17-7-9-18(28-4)10-8-17/h6-12H,5,13H2,1-4H3,(H,23,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1166 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.63774	SlogP: 3.8416	Reactive groups: 0

Topological Properties
Globularity: 0.079591	Sterimol/B1: 2.23725	Sterimol/B2: 3.04197	Sterimol/B3: 5.25539
Sterimol/B4: 10.9245	Sterimol/L: 17.2134

Surface and Volume Properties
Accessible surface: 658.001	Positive charged surface: 439.474	Negative charged surface: 218.527	Volume: 375.25
Hydrophobic surface: 505.094	Hydrophilic surface: 152.907

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.