MMsINC Database Search


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MMsINC code: MMs01811552

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1C(CC)C)cccc3

InChI:

InChI=1/C22H24N4O3/c1-6-13(2)26-21(14-11-17(27-3)19(29-5)18(12-14)28-4)25-20-22(26)24-16-10-8-7-9-15(16)23-20/h7-13H,6H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.975 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -7.1649	SlogP: 4.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0814592	Sterimol/B1: 2.17059	Sterimol/B2: 2.37201	Sterimol/B3: 5.5456
Sterimol/B4: 9.6366	Sterimol/L: 18.1609

Surface and Volume Properties
Accessible surface: 649.385	Positive charged surface: 476.69	Negative charged surface: 172.694	Volume: 377.875
Hydrophobic surface: 539.452	Hydrophilic surface: 109.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.