MMsINC Database Search


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MMsINC code: MMs01782282

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

O(CC)c1cc2nc(nc(N3CCCC3)c2cc1OC)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H27N3O4/c1-5-30-21-14-17-16(13-20(21)29-4)23(26-10-6-7-11-26)25-22(24-17)15-8-9-18(27-2)19(12-15)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.63 kcal/mol

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -6.13986	SlogP: 4.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0333452	Sterimol/B1: 2.52828	Sterimol/B2: 3.29925	Sterimol/B3: 3.45706
Sterimol/B4: 11.7007	Sterimol/L: 17.9152

Surface and Volume Properties
Accessible surface: 725.712	Positive charged surface: 578.384	Negative charged surface: 136.782	Volume: 399
Hydrophobic surface: 630.559	Hydrophilic surface: 95.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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.