MMsINC Database Search


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MMsINC code: MMs00179632

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C22H25N3O3/c1-12-7-13(2)21-15(8-12)17-9-14(3)24-25(17)22(23-21)16-10-19(27-5)20(28-6)11-18(16)26-4/h7-11,22-23H,1-6H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.696 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.80296	SlogP: 4.56906	Reactive groups: 0

Topological Properties
Globularity: 0.170257	Sterimol/B1: 4.81532	Sterimol/B2: 5.27551	Sterimol/B3: 5.33167
Sterimol/B4: 6.75052	Sterimol/L: 17.2516

Surface and Volume Properties
Accessible surface: 667.517	Positive charged surface: 499.829	Negative charged surface: 167.687	Volume: 372.875
Hydrophobic surface: 631.437	Hydrophilic surface: 36.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.