MMsINC Database Search


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MMsINC code: MMs00986402

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(NC(=O)COC2=CC(=O)N(c3c2cccc3)CC)ccc1OC

InChI:

InChI=1/C21H22N2O5/c1-4-23-16-8-6-5-7-15(16)18(12-21(23)25)28-13-20(24)22-14-9-10-17(26-2)19(11-14)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)=124.002 kcal/mol

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

Topological Properties
Globularity: 0.0199807	Sterimol/B1: 2.37272	Sterimol/B2: 3.35217	Sterimol/B3: 3.85126
Sterimol/B4: 7.3362	Sterimol/L: 19.6788

Surface and Volume Properties
Accessible surface: 661.583	Positive charged surface: 465.514	Negative charged surface: 196.069	Volume: 360.125
Hydrophobic surface: 537.923	Hydrophilic surface: 123.66

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.