MMsINC Database Search


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MMsINC code: MMs01241681

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C(C)C)c1cc2nc3c4c(n(c3nc2cc1OC(C)C)CC)cccc4

InChI:

InChI=1/C22H25N3O2/c1-6-25-18-10-8-7-9-15(18)21-22(25)24-17-12-20(27-14(4)5)19(26-13(2)3)11-16(17)23-21/h7-14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.752 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.1299	SlogP: 5.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0459443	Sterimol/B1: 2.33624	Sterimol/B2: 3.14748	Sterimol/B3: 4.57535
Sterimol/B4: 8.864	Sterimol/L: 16.2197

Surface and Volume Properties
Accessible surface: 665.547	Positive charged surface: 446.161	Negative charged surface: 214.019	Volume: 365.5
Hydrophobic surface: 512.154	Hydrophilic surface: 153.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.