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MMsINC code: MMs01813880

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc(nc2c1oc1c2cccc1)C

InChI:

InChI=1/C23H22N4O3/c1-15-24-21-17-4-2-3-5-18(17)30-22(21)23(25-15)27-10-8-26(9-11-27)13-16-6-7-19-20(12-16)29-14-28-19/h2-7,12H,8-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.146 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.54924	SlogP: 4.00172	Reactive groups: 0

Topological Properties
Globularity: 0.0811682	Sterimol/B1: 2.28971	Sterimol/B2: 3.25526	Sterimol/B3: 5.48374
Sterimol/B4: 9.98572	Sterimol/L: 18.7231

Surface and Volume Properties
Accessible surface: 676.049	Positive charged surface: 476.7	Negative charged surface: 193.262	Volume: 377.75
Hydrophobic surface: 562.556	Hydrophilic surface: 113.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01813881
IBS-ZINC02242561