MMsINC Database Search


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MMsINC code: MMs02224541

Type: Neutral
Formula: C₂₂H₃₁N₃O₄

SMILES:

O(Cc1c(COC(=O)NC)c(n(c1C)-c1ccc(cc1)CCCC)C)C(=O)NC

InChI:

InChI=1/C22H31N3O4/c1-6-7-8-17-9-11-18(12-10-17)25-15(2)19(13-28-21(26)23-4)20(16(25)3)14-29-22(27)24-5/h9-12H,6-8,13-14H2,1-5H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3667 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -4.63823	SlogP: 4.68151	Reactive groups: 0

Topological Properties
Globularity: 0.06772	Sterimol/B1: 2.67594	Sterimol/B2: 5.40466	Sterimol/B3: 5.4267
Sterimol/B4: 7.06702	Sterimol/L: 20.1574

Surface and Volume Properties
Accessible surface: 764.93	Positive charged surface: 572.781	Negative charged surface: 192.149	Volume: 408.875
Hydrophobic surface: 593.083	Hydrophilic surface: 171.847

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