MMsINC Database Search


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MMsINC code: MMs01822048

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CCC)c1cc2nc3c4c(n(c3nc2cc1OCCC)CCC)cccc4

InChI:

InChI=1/C23H27N3O2/c1-4-11-26-19-10-8-7-9-16(19)22-23(26)25-18-15-21(28-13-6-3)20(27-12-5-2)14-17(18)24-22/h7-10,14-15H,4-6,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4701 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.08079	SlogP: 5.9917	Reactive groups: 0

Topological Properties
Globularity: 0.0235149	Sterimol/B1: 2.48332	Sterimol/B2: 3.50439	Sterimol/B3: 4.09306
Sterimol/B4: 9.59846	Sterimol/L: 16.8675

Surface and Volume Properties
Accessible surface: 715.956	Positive charged surface: 500.424	Negative charged surface: 210.343	Volume: 384
Hydrophobic surface: 596.609	Hydrophilic surface: 119.347

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.