MMsINC Database Search


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MMsINC code: MMs01863121

Type: Neutral
Formula: C₂₃H₂₆N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1CCCCC)cccc3

InChI:

InChI=1/C23H26N4O3/c1-5-6-9-12-27-22(15-13-18(28-2)20(30-4)19(14-15)29-3)26-21-23(27)25-17-11-8-7-10-16(17)24-21/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.76 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -7.86813	SlogP: 5.1289	Reactive groups: 0

Topological Properties
Globularity: 0.0406371	Sterimol/B1: 2.24115	Sterimol/B2: 3.10599	Sterimol/B3: 3.26664
Sterimol/B4: 13.0012	Sterimol/L: 18.0958

Surface and Volume Properties
Accessible surface: 680.634	Positive charged surface: 508.389	Negative charged surface: 172.245	Volume: 397.25
Hydrophobic surface: 574.934	Hydrophilic surface: 105.7

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.