MMsINC Database Search


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MMsINC code: MMs00892491

Type: Neutral
Formula: C₂₂H₂₇N₃O₅

SMILES:

O(C)c1c(OC)cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOCC)cc1OC

InChI:

InChI=1/C22H27N3O5/c1-5-30-10-6-9-23-22(26)15-7-8-18-17(11-15)24-14-25(18)16-12-19(27-2)21(29-4)20(13-16)28-3/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.941 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -4.49134	SlogP: 3.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0390669	Sterimol/B1: 3.30814	Sterimol/B2: 3.60669	Sterimol/B3: 5.07196
Sterimol/B4: 7.44597	Sterimol/L: 22.2752

Surface and Volume Properties
Accessible surface: 750.199	Positive charged surface: 587.172	Negative charged surface: 163.027	Volume: 401.125
Hydrophobic surface: 628.456	Hydrophilic surface: 121.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.