MMsINC Database Search


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MMsINC code: MMs00986467

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COC1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O5/c1-4-23-17-8-6-5-7-15(17)19(12-21(23)25)28-13-20(24)22-16-11-14(26-2)9-10-18(16)27-3/h5-12H,4,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.813 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.62001	SlogP: 3.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0201925	Sterimol/B1: 2.50126	Sterimol/B2: 3.74916	Sterimol/B3: 4.39818
Sterimol/B4: 7.29475	Sterimol/L: 18.5541

Surface and Volume Properties
Accessible surface: 659.506	Positive charged surface: 463.174	Negative charged surface: 196.332	Volume: 362.375
Hydrophobic surface: 540.467	Hydrophilic surface: 119.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.