MMsINC Database Search


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MMsINC code: MMs00897448

Type: Neutral
Formula: C₂₂H₃₁N₃O₅

SMILES:

O(CC)c1cc2c(NC(=O)N(CCCC(=O)N3CCCCCC3)C2=O)cc1OCC

InChI:

InChI=1/C22H31N3O5/c1-3-29-18-14-16-17(15-19(18)30-4-2)23-22(28)25(21(16)27)13-9-10-20(26)24-11-7-5-6-8-12-24/h14-15H,3-13H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3282 kcal/mol

Physical Properties
Molecular Weight: 417.506 g/mol	logS: -3.69328	SlogP: 3.6545	Reactive groups: 0

Topological Properties
Globularity: 0.0437846	Sterimol/B1: 2.53022	Sterimol/B2: 4.01985	Sterimol/B3: 4.20871
Sterimol/B4: 9.12944	Sterimol/L: 20.4595

Surface and Volume Properties
Accessible surface: 728.408	Positive charged surface: 544.114	Negative charged surface: 184.294	Volume: 401.875
Hydrophobic surface: 554.02	Hydrophilic surface: 174.388

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.