MMsINC Database Search


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MMsINC code: MMs01396396

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C(=O)CNC(=O)c1cc(C)c(cc1)C)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H22N2O5/c1-13-7-8-17(9-14(13)2)21(27)22-11-20(26)28-12-19(25)23-18-6-4-5-16(10-18)15(3)24/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.342 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -5.19572	SlogP: 2.41774	Reactive groups: 1

Topological Properties
Globularity: 0.00896293	Sterimol/B1: 2.42786	Sterimol/B2: 3.46921	Sterimol/B3: 3.54631
Sterimol/B4: 5.7337	Sterimol/L: 22.3784

Surface and Volume Properties
Accessible surface: 701.368	Positive charged surface: 415.199	Negative charged surface: 286.169	Volume: 363.375
Hydrophobic surface: 518.335	Hydrophilic surface: 183.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.