MMsINC Database Search


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MMsINC code: MMs00749154

Type: Neutral
Formula: C₂₁H₂₈N₂O₅

SMILES:

O(C)c1c(OC)cc(NC(=O)NCCCOc2ccc(cc2)CC)cc1OC

InChI:

InChI=1/C21H28N2O5/c1-5-15-7-9-17(10-8-15)28-12-6-11-22-21(24)23-16-13-18(25-2)20(27-4)19(14-16)26-3/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5848 kcal/mol

Physical Properties
Molecular Weight: 388.464 g/mol	logS: -4.61496	SlogP: 3.86537	Reactive groups: 0

Topological Properties
Globularity: 0.0180267	Sterimol/B1: 2.29936	Sterimol/B2: 4.67165	Sterimol/B3: 5.29171
Sterimol/B4: 5.70677	Sterimol/L: 23.5126

Surface and Volume Properties
Accessible surface: 734.049	Positive charged surface: 576.232	Negative charged surface: 157.816	Volume: 387.75
Hydrophobic surface: 623.828	Hydrophilic surface: 110.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.